# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12561
_database_code_depnum_ccdc_archive 'CCDC 1416019'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H14 B Er'
_chemical_formula_weight         348.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.392(2)
_cell_length_b                   8.2764(16)
_cell_length_c                   12.051(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.915(3)
_cell_angle_gamma                90.00
_cell_volume                     1115.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3120
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.72

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    7.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2669
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3449
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         30.79
_reflns_number_total             3449
_reflns_number_gt                2884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0924P)²+7.7687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3449
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.22718(3) 0.19243(3) 0.79267(3) 0.01848(13) Uani 1 1 d . . .
B1 B 0.4594(10) 0.2667(16) 0.8932(11) 0.030(2) Uani 1 1 d . . .
H1B H 0.5131 0.1995 0.9428 0.036 Uiso 1 1 calc R . .
C1 C 0.3750(8) 0.3853(11) 0.9353(8) 0.0261(18) Uani 1 1 d . . .
H1 H 0.3719 0.3903 1.0135 0.031 Uiso 1 1 calc R . .
C2 C 0.3027(9) 0.4863(10) 0.8588(8) 0.0250(18) Uani 1 1 d . . .
H2 H 0.2540 0.5632 0.8872 0.030 Uiso 1 1 calc R . .
C3 C 0.2982(8) 0.4799(11) 0.7431(8) 0.0230(16) Uani 1 1 d . . .
H3 H 0.2445 0.5480 0.6941 0.028 Uiso 1 1 calc R . .
C4 C 0.3736(9) 0.3718(11) 0.6976(9) 0.0272(18) Uani 1 1 d . . .
H4 H 0.3717 0.3721 0.6185 0.033 Uiso 1 1 calc R . .
C5 C 0.4510(8) 0.2641(13) 0.7665(10) 0.0273(18) Uani 1 1 d . . .
H5 H 0.4980 0.1899 0.7334 0.033 Uiso 1 1 calc R . .
C6 C 0.0496(9) 0.1128(13) 0.6463(8) 0.031(2) Uani 1 1 d . . .
H6 H 0.0035 0.1543 0.5783 0.037 Uiso 1 1 calc R . .
C7 C 0.1460(9) 0.0184(12) 0.6270(8) 0.0288(19) Uani 1 1 d . . .
H7 H 0.1508 0.0123 0.5493 0.035 Uiso 1 1 calc R . .
C8 C 0.2397(9) -0.0720(12) 0.6985(9) 0.031(2) Uani 1 1 d . . .
H8 H 0.2913 -0.1252 0.6569 0.037 Uiso 1 1 calc R . .
C9 C 0.2720(8) -0.0992(10) 0.8157(8) 0.0241(17) Uani 1 1 d . . .
H9 H 0.3422 -0.1630 0.8353 0.029 Uiso 1 1 calc R . .
C10 C 0.2234(8) -0.0528(10) 0.9119(7) 0.0227(16) Uani 1 1 d . . .
H10 H 0.2672 -0.0958 0.9805 0.027 Uiso 1 1 calc R . .
C11 C 0.1255(8) 0.0419(11) 0.9285(7) 0.0242(17) Uani 1 1 d . . .
H11 H 0.1180 0.0458 1.0057 0.029 Uiso 1 1 calc R . .
C12 C 0.0366(8) 0.1316(11) 0.8589(8) 0.0236(16) Uani 1 1 d . . .
H12 H -0.0146 0.1857 0.9005 0.028 Uiso 1 1 calc R . .
C13 C 0.0051(7) 0.1607(10) 0.7423(10) 0.0273(17) Uani 1 1 d . . .
H13 H -0.0627 0.2292 0.7238 0.033 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C9 2.472(8) . ?
Er1 C8 2.482(9) . ?
Er1 C10 2.492(8) . ?
Er1 C7 2.493(9) . ?
Er1 C13 2.502(8) . ?
Er1 C12 2.502(9) . ?
Er1 C6 2.507(9) . ?
Er1 C11 2.509(8) . ?
Er1 C3 2.618(9) . ?
Er1 C4 2.649(9) . ?
Er1 C2 2.651(8) . ?
Er1 C1 2.692(9) . ?
B1 C5 1.511(15) . ?
B1 C1 1.527(17) . ?
B1 H1B 0.9500 . ?
C1 C2 1.393(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.402(15) . ?
C6 C13 1.405(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.447(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Er1 C8 33.0(3) . . ?
C9 Er1 C10 33.4(3) . . ?
C8 Er1 C10 63.5(3) . . ?
C9 Er1 C7 64.1(3) . . ?
C8 Er1 C7 33.8(4) . . ?
C10 Er1 C7 86.9(3) . . ?
C9 Er1 C13 95.9(3) . . ?
C8 Er1 C13 86.5(3) . . ?
C10 Er1 C13 85.8(3) . . ?
C7 Er1 C13 62.6(3) . . ?
C9 Er1 C12 86.6(3) . . ?
C8 Er1 C12 95.6(3) . . ?
C10 Er1 C12 62.7(3) . . ?
C7 Er1 C12 85.8(3) . . ?
C13 Er1 C12 32.6(3) . . ?
C9 Er1 C6 86.8(3) . . ?
C8 Er1 C6 63.6(4) . . ?
C10 Er1 C6 95.3(3) . . ?
C7 Er1 C6 32.6(3) . . ?
C13 Er1 C6 32.6(4) . . ?
C12 Er1 C6 62.5(3) . . ?
C9 Er1 C11 63.4(3) . . ?
C8 Er1 C11 86.2(3) . . ?
C10 Er1 C11 32.7(3) . . ?
C7 Er1 C11 95.1(3) . . ?
C13 Er1 C11 62.3(3) . . ?
C12 Er1 C11 32.5(3) . . ?
C6 Er1 C11 85.3(3) . . ?
C9 Er1 C3 147.9(3) . . ?
C8 Er1 C3 130.5(3) . . ?
C10 Er1 C3 155.7(3) . . ?
C7 Er1 C3 115.2(3) . . ?
C13 Er1 C3 112.5(3) . . ?
C12 Er1 C3 125.4(3) . . ?
C6 Er1 C3 108.7(3) . . ?
C11 Er1 C3 143.2(3) . . ?
C9 Er1 C4 117.5(3) . . ?
C8 Er1 C4 101.6(3) . . ?
C10 Er1 C4 141.9(3) . . ?
C7 Er1 C4 98.4(3) . . ?
C13 Er1 C4 130.1(3) . . ?
C12 Er1 C4 154.9(3) . . ?
C6 Er1 C4 109.5(3) . . ?
C11 Er1 C4 165.2(3) . . ?
C3 Er1 C4 31.3(3) . . ?
C9 Er1 C2 144.4(3) . . ?
C8 Er1 C2 154.5(3) . . ?
C10 Er1 C2 127.9(3) . . ?
C7 Er1 C2 145.2(3) . . ?
C13 Er1 C2 115.1(3) . . ?
C12 Er1 C2 109.9(3) . . ?
C6 Er1 C2 128.7(3) . . ?
C11 Er1 C2 115.0(3) . . ?
C3 Er1 C2 30.5(3) . . ?
C4 Er1 C2 54.6(3) . . ?
C9 Er1 C1 114.6(3) . . ?
C8 Er1 C1 137.0(3) . . ?
C10 Er1 C1 101.1(3) . . ?
C7 Er1 C1 161.2(3) . . ?
C13 Er1 C1 134.4(3) . . ?
C12 Er1 C1 113.0(3) . . ?
C6 Er1 C1 158.3(3) . . ?
C11 Er1 C1 100.8(3) . . ?
C3 Er1 C1 54.8(3) . . ?
C4 Er1 C1 64.8(3) . . ?
C2 Er1 C1 30.2(3) . . ?
C5 B1 C1 115.0(10) . . ?
C5 B1 Er1 71.5(6) . . ?
C1 B1 Er1 71.2(5) . . ?
C5 B1 H1B 122.5 . . ?
C1 B1 H1B 122.5 . . ?
Er1 B1 H1B 126.5 . . ?
C2 C1 B1 119.8(9) . . ?
C2 C1 Er1 73.3(5) . . ?
B1 C1 Er1 76.3(5) . . ?
C2 C1 H1 120.1 . . ?
B1 C1 H1 120.1 . . ?
Er1 C1 H1 121.5 . . ?
C3 C2 C1 123.2(9) . . ?
C3 C2 Er1 73.4(5) . . ?
C1 C2 Er1 76.5(5) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
Er1 C2 H2 123.0 . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 Er1 76.1(6) . . ?
C4 C3 Er1 75.6(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Er1 C3 H3 119.4 . . ?
C5 C4 C3 121.9(10) . . ?
C5 C4 Er1 76.5(6) . . ?
C3 C4 Er1 73.2(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
Er1 C4 H4 122.6 . . ?
C4 C5 B1 119.9(10) . . ?
C4 C5 Er1 73.0(5) . . ?
B1 C5 Er1 76.4(6) . . ?
C4 C5 H5 120.1 . . ?
B1 C5 H5 120.1 . . ?
Er1 C5 H5 121.8 . . ?
C7 C6 C13 135.2(9) . . ?
C7 C6 Er1 73.2(5) . . ?
C13 C6 Er1 73.5(5) . . ?
C7 C6 H6 112.4 . . ?
C13 C6 H6 112.4 . . ?
Er1 C6 H6 138.8 . . ?
C6 C7 C8 134.6(9) . . ?
C6 C7 Er1 74.3(5) . . ?
C8 C7 Er1 72.7(5) . . ?
C6 C7 H7 112.7 . . ?
C8 C7 H7 112.7 . . ?
Er1 C7 H7 137.5 . . ?
C9 C8 C7 134.6(8) . . ?
C9 C8 Er1 73.1(5) . . ?
C7 C8 Er1 73.5(5) . . ?
C9 C8 H8 112.7 . . ?
C7 C8 H8 112.7 . . ?
Er1 C8 H8 138.2 . . ?
C8 C9 C10 134.7(8) . . ?
C8 C9 Er1 73.9(5) . . ?
C10 C9 Er1 74.0(5) . . ?
C8 C9 H9 112.7 . . ?
C10 C9 H9 112.7 . . ?
Er1 C9 H9 135.8 . . ?
C11 C10 C9 134.8(8) . . ?
C11 C10 Er1 74.3(5) . . ?
C9 C10 Er1 72.5(5) . . ?
C11 C10 H10 112.6 . . ?
C9 C10 H10 112.6 . . ?
Er1 C10 H10 138.0 . . ?
C12 C11 C10 135.4(8) . . ?
C12 C11 Er1 73.5(5) . . ?
C10 C11 Er1 73.0(5) . . ?
C12 C11 H11 112.3 . . ?
C10 C11 H11 112.3 . . ?
Er1 C11 H11 139.4 . . ?
C11 C12 C13 135.2(8) . . ?
C11 C12 Er1 74.0(5) . . ?
C13 C12 Er1 73.7(5) . . ?
C11 C12 H12 112.4 . . ?
C13 C12 H12 112.4 . . ?
Er1 C12 H12 136.9 . . ?
C12 C13 C6 135.4(8) . . ?
C12 C13 Er1 73.7(5) . . ?
C6 C13 Er1 73.9(5) . . ?
C12 C13 H13 112.3 . . ?
C6 C13 H13 112.3 . . ?
Er1 C13 H13 137.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Er1 B1 C5 94.5(7) . . . . ?
C8 Er1 B1 C5 64.6(8) . . . . ?
C10 Er1 B1 C5 127.9(7) . . . . ?
C7 Er1 B1 C5 39.5(9) . . . . ?
C13 Er1 B1 C5 -148.3(12) . . . . ?
C12 Er1 B1 C5 -179.9(6) . . . . ?
C6 Er1 B1 C5 13.0(16) . . . . ?
C11 Er1 B1 C5 156.2(7) . . . . ?
C3 Er1 B1 C5 -63.4(7) . . . . ?
C4 Er1 B1 C5 -29.2(6) . . . . ?
C2 Er1 B1 C5 -96.7(8) . . . . ?
C1 Er1 B1 C5 -125.7(10) . . . . ?
C9 Er1 B1 C1 -139.8(6) . . . . ?
C8 Er1 B1 C1 -169.7(6) . . . . ?
C10 Er1 B1 C1 -106.4(6) . . . . ?
C7 Er1 B1 C1 165.3(5) . . . . ?
C13 Er1 B1 C1 -22.6(17) . . . . ?
C12 Er1 B1 C1 -54.2(8) . . . . ?
C6 Er1 B1 C1 138.7(10) . . . . ?
C11 Er1 B1 C1 -78.1(6) . . . . ?
C3 Er1 B1 C1 62.3(6) . . . . ?
C4 Er1 B1 C1 96.5(6) . . . . ?
C2 Er1 B1 C1 29.0(5) . . . . ?
C5 B1 C1 C2 -3.2(14) . . . . ?
Er1 B1 C1 C2 -61.3(8) . . . . ?
C5 B1 C1 Er1 58.1(9) . . . . ?
C9 Er1 C1 C2 172.6(6) . . . . ?
C8 Er1 C1 C2 142.0(6) . . . . ?
C10 Er1 C1 C2 -155.1(6) . . . . ?
C7 Er1 C1 C2 91.0(11) . . . . ?
C13 Er1 C1 C2 -60.1(7) . . . . ?
C12 Er1 C1 C2 -90.2(6) . . . . ?
C6 Er1 C1 C2 -17.0(11) . . . . ?
C11 Er1 C1 C2 -121.8(6) . . . . ?
C3 Er1 C1 C2 27.8(5) . . . . ?
C4 Er1 C1 C2 62.3(6) . . . . ?
C9 Er1 C1 B1 45.3(7) . . . . ?
C8 Er1 C1 B1 14.7(8) . . . . ?
C10 Er1 C1 B1 77.5(6) . . . . ?
C7 Er1 C1 B1 -36.4(12) . . . . ?
C13 Er1 C1 B1 172.5(6) . . . . ?
C12 Er1 C1 B1 142.4(6) . . . . ?
C6 Er1 C1 B1 -144.3(9) . . . . ?
C11 Er1 C1 B1 110.8(6) . . . . ?
C3 Er1 C1 B1 -99.5(6) . . . . ?
C4 Er1 C1 B1 -65.0(6) . . . . ?
C2 Er1 C1 B1 -127.4(9) . . . . ?
B1 C1 C2 C3 3.3(14) . . . . ?
Er1 C1 C2 C3 -59.5(9) . . . . ?
B1 C1 C2 Er1 62.8(8) . . . . ?
C9 Er1 C2 C3 119.6(7) . . . . ?
C8 Er1 C2 C3 54.1(11) . . . . ?
C10 Er1 C2 C3 162.8(5) . . . . ?
C7 Er1 C2 C3 -14.4(9) . . . . ?
C13 Er1 C2 C3 -92.0(7) . . . . ?
C12 Er1 C2 C3 -126.9(6) . . . . ?
C6 Er1 C2 C3 -56.7(7) . . . . ?
C11 Er1 C2 C3 -161.7(6) . . . . ?
C4 Er1 C2 C3 30.7(6) . . . . ?
C1 Er1 C2 C3 131.2(9) . . . . ?
C9 Er1 C2 C1 -11.6(9) . . . . ?
C8 Er1 C2 C1 -77.1(10) . . . . ?
C10 Er1 C2 C1 31.5(7) . . . . ?
C7 Er1 C2 C1 -145.6(6) . . . . ?
C13 Er1 C2 C1 136.8(6) . . . . ?
C12 Er1 C2 C1 101.9(6) . . . . ?
C6 Er1 C2 C1 172.1(6) . . . . ?
C11 Er1 C2 C1 67.1(6) . . . . ?
C3 Er1 C2 C1 -131.2(9) . . . . ?
C4 Er1 C2 C1 -100.5(6) . . . . ?
C1 C2 C3 C4 -2.9(15) . . . . ?
Er1 C2 C3 C4 -63.8(8) . . . . ?
C1 C2 C3 Er1 60.9(9) . . . . ?
C9 Er1 C3 C2 -108.1(7) . . . . ?
C8 Er1 C3 C2 -152.7(6) . . . . ?
C10 Er1 C3 C2 -34.7(10) . . . . ?
C7 Er1 C3 C2 171.0(6) . . . . ?
C13 Er1 C3 C2 101.8(6) . . . . ?
C12 Er1 C3 C2 67.4(7) . . . . ?
C6 Er1 C3 C2 136.4(6) . . . . ?
C11 Er1 C3 C2 28.4(9) . . . . ?
C4 Er1 C3 C2 -126.7(9) . . . . ?
C1 Er1 C3 C2 -27.6(6) . . . . ?
C9 Er1 C3 C4 18.6(9) . . . . ?
C8 Er1 C3 C4 -26.0(7) . . . . ?
C10 Er1 C3 C4 92.0(9) . . . . ?
C7 Er1 C3 C4 -62.3(6) . . . . ?
C13 Er1 C3 C4 -131.5(6) . . . . ?
C12 Er1 C3 C4 -165.9(6) . . . . ?
C6 Er1 C3 C4 -96.9(6) . . . . ?
C11 Er1 C3 C4 155.1(6) . . . . ?
C2 Er1 C3 C4 126.7(9) . . . . ?
C1 Er1 C3 C4 99.1(6) . . . . ?
C2 C3 C4 C5 2.6(14) . . . . ?
Er1 C3 C4 C5 -61.5(8) . . . . ?
C2 C3 C4 Er1 64.1(8) . . . . ?
C9 Er1 C4 C5 -39.1(7) . . . . ?
C8 Er1 C4 C5 -70.0(7) . . . . ?
C10 Er1 C4 C5 -8.4(9) . . . . ?
C7 Er1 C4 C5 -104.2(6) . . . . ?
C13 Er1 C4 C5 -165.3(6) . . . . ?
C12 Er1 C4 C5 157.7(7) . . . . ?
C6 Er1 C4 C5 -135.9(6) . . . . ?
C11 Er1 C4 C5 50.8(14) . . . . ?
C3 Er1 C4 C5 129.9(9) . . . . ?
C2 Er1 C4 C5 99.9(7) . . . . ?
C1 Er1 C4 C5 66.8(6) . . . . ?
C9 Er1 C4 C3 -169.0(5) . . . . ?
C8 Er1 C4 C3 160.1(6) . . . . ?
C10 Er1 C4 C3 -138.3(6) . . . . ?
C7 Er1 C4 C3 125.9(6) . . . . ?
C13 Er1 C4 C3 64.8(7) . . . . ?
C12 Er1 C4 C3 27.9(11) . . . . ?
C6 Er1 C4 C3 94.3(6) . . . . ?
C11 Er1 C4 C3 -79.1(13) . . . . ?
C2 Er1 C4 C3 -29.9(5) . . . . ?
C1 Er1 C4 C3 -63.1(6) . . . . ?
C3 C4 C5 B1 -2.7(15) . . . . ?
Er1 C4 C5 B1 -62.6(9) . . . . ?
C3 C4 C5 Er1 59.9(8) . . . . ?
C1 B1 C5 C4 2.9(15) . . . . ?
Er1 B1 C5 C4 60.9(9) . . . . ?
C1 B1 C5 Er1 -58.0(8) . . . . ?
C9 Er1 C5 C4 146.0(6) . . . . ?
C8 Er1 C5 C4 113.0(6) . . . . ?
C10 Er1 C5 C4 174.4(6) . . . . ?
C7 Er1 C5 C4 82.0(6) . . . . ?
C13 Er1 C5 C4 32.1(12) . . . . ?
C12 Er1 C5 C4 -127.4(14) . . . . ?
C6 Er1 C5 C4 57.8(7) . . . . ?
C11 Er1 C5 C4 -162.5(6) . . . . ?
C3 Er1 C5 C4 -28.9(6) . . . . ?
C2 Er1 C5 C4 -62.6(6) . . . . ?
C1 Er1 C5 C4 -96.2(6) . . . . ?
C9 Er1 C5 B1 -86.4(8) . . . . ?
C8 Er1 C5 B1 -119.4(8) . . . . ?
C10 Er1 C5 B1 -57.9(8) . . . . ?
C7 Er1 C5 B1 -150.4(7) . . . . ?
C13 Er1 C5 B1 159.7(8) . . . . ?
C12 Er1 C5 B1 0(2) . . . . ?
C6 Er1 C5 B1 -174.6(7) . . . . ?
C11 Er1 C5 B1 -34.9(9) . . . . ?
C3 Er1 C5 B1 98.7(8) . . . . ?
C4 Er1 C5 B1 127.6(11) . . . . ?
C2 Er1 C5 B1 65.0(7) . . . . ?
C1 Er1 C5 B1 31.4(7) . . . . ?
C9 Er1 C6 C7 -43.5(6) . . . . ?
C8 Er1 C6 C7 -19.0(5) . . . . ?
C10 Er1 C6 C7 -75.9(6) . . . . ?
C13 Er1 C6 C7 -149.6(9) . . . . ?
C12 Er1 C6 C7 -131.3(7) . . . . ?
C11 Er1 C6 C7 -107.1(6) . . . . ?
C3 Er1 C6 C7 107.8(6) . . . . ?
C4 Er1 C6 C7 74.6(6) . . . . ?
C2 Er1 C6 C7 134.4(6) . . . . ?
C1 Er1 C6 C7 145.2(8) . . . . ?
C9 Er1 C6 C13 106.1(6) . . . . ?
C8 Er1 C6 C13 130.7(6) . . . . ?
C10 Er1 C6 C13 73.7(6) . . . . ?
C7 Er1 C6 C13 149.6(9) . . . . ?
C12 Er1 C6 C13 18.3(5) . . . . ?
C11 Er1 C6 C13 42.6(6) . . . . ?
C3 Er1 C6 C13 -102.6(6) . . . . ?
C4 Er1 C6 C13 -135.7(5) . . . . ?
C2 Er1 C6 C13 -76.0(6) . . . . ?
C1 Er1 C6 C13 -65.1(10) . . . . ?
C13 C6 C7 C8 1(2) . . . . ?
Er1 C6 C7 C8 44.5(11) . . . . ?
C13 C6 C7 Er1 -43.5(11) . . . . ?
C9 Er1 C7 C6 130.2(6) . . . . ?
C8 Er1 C7 C6 148.5(9) . . . . ?
C10 Er1 C7 C6 104.7(6) . . . . ?
C13 Er1 C7 C6 17.9(5) . . . . ?
C12 Er1 C7 C6 41.9(6) . . . . ?
C11 Er1 C7 C6 73.0(6) . . . . ?
C3 Er1 C7 C6 -85.5(6) . . . . ?
C4 Er1 C7 C6 -113.2(6) . . . . ?
C2 Er1 C7 C6 -77.5(7) . . . . ?
C1 Er1 C7 C6 -139.2(9) . . . . ?
C9 Er1 C7 C8 -18.3(5) . . . . ?
C10 Er1 C7 C8 -43.7(6) . . . . ?
C13 Er1 C7 C8 -130.6(6) . . . . ?
C12 Er1 C7 C8 -106.6(6) . . . . ?
C6 Er1 C7 C8 -148.5(9) . . . . ?
C11 Er1 C7 C8 -75.4(6) . . . . ?
C3 Er1 C7 C8 126.0(5) . . . . ?
C4 Er1 C7 C8 98.3(6) . . . . ?
C2 Er1 C7 C8 134.0(6) . . . . ?
C1 Er1 C7 C8 72.3(11) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
Er1 C7 C8 C9 44.1(11) . . . . ?
C6 C7 C8 Er1 -45.0(11) . . . . ?
C10 Er1 C8 C9 -19.3(5) . . . . ?
C7 Er1 C8 C9 -148.8(8) . . . . ?
C13 Er1 C8 C9 -106.4(6) . . . . ?
C12 Er1 C8 C9 -75.0(6) . . . . ?
C6 Er1 C8 C9 -130.5(6) . . . . ?
C11 Er1 C8 C9 -43.9(5) . . . . ?
C3 Er1 C8 C9 136.8(5) . . . . ?
C4 Er1 C8 C9 123.4(5) . . . . ?
C2 Er1 C8 C9 104.0(8) . . . . ?
C1 Er1 C8 C9 58.0(7) . . . . ?
C9 Er1 C8 C7 148.8(8) . . . . ?
C10 Er1 C8 C7 129.5(6) . . . . ?
C13 Er1 C8 C7 42.5(6) . . . . ?
C12 Er1 C8 C7 73.8(6) . . . . ?
C6 Er1 C8 C7 18.3(5) . . . . ?
C11 Er1 C8 C7 104.9(5) . . . . ?
C3 Er1 C8 C7 -74.4(6) . . . . ?
C4 Er1 C8 C7 -87.8(6) . . . . ?
C2 Er1 C8 C7 -107.2(8) . . . . ?
C1 Er1 C8 C7 -153.2(5) . . . . ?
C7 C8 C9 C10 2.3(19) . . . . ?
Er1 C8 C9 C10 46.5(10) . . . . ?
C7 C8 C9 Er1 -44.2(11) . . . . ?
C10 Er1 C9 C8 147.5(8) . . . . ?
C7 Er1 C9 C8 18.7(5) . . . . ?
C13 Er1 C9 C8 74.3(6) . . . . ?
C12 Er1 C9 C8 105.6(6) . . . . ?
C6 Er1 C9 C8 43.0(6) . . . . ?
C11 Er1 C9 C8 129.3(6) . . . . ?
C3 Er1 C9 C8 -78.1(8) . . . . ?
C4 Er1 C9 C8 -67.3(6) . . . . ?
C2 Er1 C9 C8 -134.2(6) . . . . ?
C1 Er1 C9 C8 -140.5(5) . . . . ?
C8 Er1 C9 C10 -147.5(8) . . . . ?
C7 Er1 C9 C10 -128.8(6) . . . . ?
C13 Er1 C9 C10 -73.2(5) . . . . ?
C12 Er1 C9 C10 -41.9(5) . . . . ?
C6 Er1 C9 C10 -104.5(5) . . . . ?
C11 Er1 C9 C10 -18.2(5) . . . . ?
C3 Er1 C9 C10 134.4(6) . . . . ?
C4 Er1 C9 C10 145.1(5) . . . . ?
C2 Er1 C9 C10 78.3(7) . . . . ?
C1 Er1 C9 C10 71.9(5) . . . . ?
C8 C9 C10 C11 -1.9(17) . . . . ?
Er1 C9 C10 C11 44.6(10) . . . . ?
C8 C9 C10 Er1 -46.5(10) . . . . ?
C9 Er1 C10 C11 -148.9(8) . . . . ?
C8 Er1 C10 C11 -129.8(6) . . . . ?
C7 Er1 C10 C11 -104.3(5) . . . . ?
C13 Er1 C10 C11 -41.6(5) . . . . ?
C12 Er1 C10 C11 -17.5(5) . . . . ?
C6 Er1 C10 C11 -72.8(5) . . . . ?
C3 Er1 C10 C11 98.8(8) . . . . ?
C4 Er1 C10 C11 156.0(5) . . . . ?
C2 Er1 C10 C11 77.3(6) . . . . ?
C1 Er1 C10 C11 92.9(5) . . . . ?
C8 Er1 C10 C9 19.1(5) . . . . ?
C7 Er1 C10 C9 44.6(5) . . . . ?
C13 Er1 C10 C9 107.3(5) . . . . ?
C12 Er1 C10 C9 131.4(6) . . . . ?
C6 Er1 C10 C9 76.1(5) . . . . ?
C11 Er1 C10 C9 148.9(8) . . . . ?
C3 Er1 C10 C9 -112.4(8) . . . . ?
C4 Er1 C10 C9 -55.2(7) . . . . ?
C2 Er1 C10 C9 -133.8(5) . . . . ?
C1 Er1 C10 C9 -118.3(5) . . . . ?
C9 C10 C11 C12 -1.2(18) . . . . ?
Er1 C10 C11 C12 42.8(10) . . . . ?
C9 C10 C11 Er1 -44.0(10) . . . . ?
C9 Er1 C11 C12 -131.6(6) . . . . ?
C8 Er1 C11 C12 -106.6(6) . . . . ?
C10 Er1 C11 C12 -150.2(8) . . . . ?
C7 Er1 C11 C12 -73.9(6) . . . . ?
C13 Er1 C11 C12 -18.5(5) . . . . ?
C6 Er1 C11 C12 -42.8(6) . . . . ?
C3 Er1 C11 C12 72.6(7) . . . . ?
C4 Er1 C11 C12 130.9(11) . . . . ?
C2 Er1 C11 C12 88.0(6) . . . . ?
C1 Er1 C11 C12 116.2(5) . . . . ?
C9 Er1 C11 C10 18.6(5) . . . . ?
C8 Er1 C11 C10 43.6(5) . . . . ?
C7 Er1 C11 C10 76.3(5) . . . . ?
C13 Er1 C11 C10 131.7(6) . . . . ?
C12 Er1 C11 C10 150.2(8) . . . . ?
C6 Er1 C11 C10 107.4(5) . . . . ?
C3 Er1 C11 C10 -137.3(5) . . . . ?
C4 Er1 C11 C10 -78.9(12) . . . . ?
C2 Er1 C11 C10 -121.8(5) . . . . ?
C1 Er1 C11 C10 -93.6(5) . . . . ?
C10 C11 C12 C13 2.6(19) . . . . ?
Er1 C11 C12 C13 45.3(11) . . . . ?
C10 C11 C12 Er1 -42.7(10) . . . . ?
C9 Er1 C12 C11 42.1(5) . . . . ?
C8 Er1 C12 C11 73.9(6) . . . . ?
C10 Er1 C12 C11 17.6(5) . . . . ?
C7 Er1 C12 C11 106.3(6) . . . . ?
C13 Er1 C12 C11 148.5(8) . . . . ?
C6 Er1 C12 C11 130.2(6) . . . . ?
C3 Er1 C12 C11 -135.5(5) . . . . ?
C4 Er1 C12 C11 -152.8(7) . . . . ?
C2 Er1 C12 C11 -105.6(5) . . . . ?
C1 Er1 C12 C11 -73.3(6) . . . . ?
C9 Er1 C12 C13 -106.5(6) . . . . ?
C8 Er1 C12 C13 -74.6(6) . . . . ?
C10 Er1 C12 C13 -130.9(6) . . . . ?
C7 Er1 C12 C13 -42.2(6) . . . . ?
C6 Er1 C12 C13 -18.3(5) . . . . ?
C11 Er1 C12 C13 -148.5(8) . . . . ?
C3 Er1 C12 C13 76.0(6) . . . . ?
C4 Er1 C12 C13 58.6(10) . . . . ?
C2 Er1 C12 C13 105.8(5) . . . . ?
C1 Er1 C12 C13 138.2(5) . . . . ?
C11 C12 C13 C6 -0.4(19) . . . . ?
Er1 C12 C13 C6 45.0(10) . . . . ?
C11 C12 C13 Er1 -45.4(11) . . . . ?
C7 C6 C13 C12 -1.6(19) . . . . ?
Er1 C6 C13 C12 -45.0(10) . . . . ?
C7 C6 C13 Er1 43.4(11) . . . . ?
C9 Er1 C13 C12 74.2(6) . . . . ?
C8 Er1 C13 C12 106.0(6) . . . . ?
C10 Er1 C13 C12 42.3(5) . . . . ?
C7 Er1 C13 C12 131.0(6) . . . . ?
C6 Er1 C13 C12 148.9(8) . . . . ?
C11 Er1 C13 C12 18.4(5) . . . . ?
C3 Er1 C13 C12 -121.2(5) . . . . ?
C4 Er1 C13 C12 -151.8(5) . . . . ?
C2 Er1 C13 C12 -87.9(6) . . . . ?
C1 Er1 C13 C12 -59.1(7) . . . . ?
C9 Er1 C13 C6 -74.6(6) . . . . ?
C8 Er1 C13 C6 -42.9(6) . . . . ?
C10 Er1 C13 C6 -106.6(6) . . . . ?
C7 Er1 C13 C6 -17.9(5) . . . . ?
C12 Er1 C13 C6 -148.9(8) . . . . ?
C11 Er1 C13 C6 -130.4(6) . . . . ?
C3 Er1 C13 C6 89.9(6) . . . . ?
C4 Er1 C13 C6 59.4(7) . . . . ?
C2 Er1 C13 C6 123.2(6) . . . . ?
C1 Er1 C13 C6 152.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.79
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.883
_refine_diff_density_min         -4.228
_refine_diff_density_rms         0.340
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12302
_database_code_depnum_ccdc_archive 'CCDC 1416020'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 B Er'
_chemical_formula_weight         362.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4425(17)
_cell_length_b                   8.8385(12)
_cell_length_c                   11.5467(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.198(2)
_cell_angle_gamma                90.00
_cell_volume                     1256.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    7232
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      30.14

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    6.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2874
_exptl_absorpt_correction_T_max  0.4356
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11689
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.14
_reflns_number_total             3712
_reflns_number_gt                3343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0132P)²+2.8883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3712
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.280471(9) 0.046236(13) 0.621118(10) 0.01602(4) Uani 1 1 d . . .
C1 C 0.2235(3) 0.3156(4) 0.6228(3) 0.0287(7) Uani 1 1 d . . .
H1 H 0.1920 0.3880 0.5674 0.034 Uiso 1 1 calc R . .
C2 C 0.1449(3) 0.2327(4) 0.6727(3) 0.0296(7) Uani 1 1 d . . .
H2 H 0.0730 0.2647 0.6449 0.035 Uiso 1 1 calc R . .
C3 C 0.1479(3) 0.1132(4) 0.7543(3) 0.0293(7) Uani 1 1 d . . .
H3 H 0.0774 0.0816 0.7666 0.035 Uiso 1 1 calc R . .
C4 C 0.2306(3) 0.0299(4) 0.8217(3) 0.0287(7) Uani 1 1 d . . .
H4 H 0.2028 -0.0443 0.8691 0.034 Uiso 1 1 calc R . .
C5 C 0.3456(3) 0.0304(3) 0.8357(3) 0.0262(6) Uani 1 1 d . . .
H5 H 0.3770 -0.0428 0.8906 0.031 Uiso 1 1 calc R . .
C6 C 0.4240(2) 0.1147(4) 0.7866(3) 0.0256(6) Uani 1 1 d . . .
H6 H 0.4961 0.0845 0.8160 0.031 Uiso 1 1 calc R . .
C7 C 0.4212(2) 0.2329(3) 0.7044(3) 0.0258(6) Uani 1 1 d . . .
H7 H 0.4918 0.2641 0.6920 0.031 Uiso 1 1 calc R . .
C8 C 0.3382(3) 0.3161(3) 0.6360(3) 0.0270(6) Uani 1 1 d . . .
H8 H 0.3659 0.3893 0.5877 0.032 Uiso 1 1 calc R . .
C9 C 0.1490(2) -0.0900(3) 0.4483(3) 0.0222(5) Uani 1 1 d . . .
H9 H 0.0767 -0.0552 0.4265 0.027 Uiso 1 1 calc R . .
C10 C 0.2328(3) -0.0249(4) 0.3964(3) 0.0250(6) Uani 1 1 d . . .
H10 H 0.2155 0.0488 0.3367 0.030 Uiso 1 1 calc R . .
C11 C 0.3429(3) -0.0662(4) 0.4307(3) 0.0247(6) Uani 1 1 d . . .
H11 H 0.3982 -0.0180 0.3952 0.030 Uiso 1 1 calc R . .
C12 C 0.3709(2) -0.1772(3) 0.5162(3) 0.0223(6) Uani 1 1 d . . .
H12 H 0.4450 -0.2047 0.5365 0.027 Uiso 1 1 calc R . .
C13 C 0.2921(2) -0.2487(3) 0.5727(3) 0.0200(5) Uani 1 1 d . . .
H13 H 0.3145 -0.3196 0.6332 0.024 Uiso 1 1 calc R . .
C14 C 0.0785(3) -0.2979(4) 0.5968(3) 0.0316(7) Uani 1 1 d . . .
H14A H 0.0175 -0.2283 0.5990 0.047 Uiso 1 1 calc R . .
H14B H 0.1073 -0.3291 0.6766 0.047 Uiso 1 1 calc R . .
H14C H 0.0534 -0.3872 0.5503 0.047 Uiso 1 1 calc R . .
B1 B 0.1712(3) -0.2154(4) 0.5391(3) 0.0200(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C3 2.482(3) . ?
Er1 C1 2.485(3) . ?
Er1 C4 2.486(3) . ?
Er1 C8 2.490(3) . ?
Er1 C2 2.490(3) . ?
Er1 C6 2.497(3) . ?
Er1 C7 2.497(3) . ?
Er1 C5 2.498(3) . ?
Er1 C11 2.629(3) . ?
Er1 C12 2.650(3) . ?
Er1 C10 2.654(3) . ?
Er1 C13 2.675(3) . ?
C1 C2 1.408(5) . ?
C1 C8 1.415(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 B1 1.523(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(4) . ?
C12 H12 0.9500 . ?
C13 B1 1.528(4) . ?
C13 H13 0.9500 . ?
C14 B1 1.589(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Er1 C1 63.32(12) . . ?
C3 Er1 C4 32.90(12) . . ?
C1 Er1 C4 86.50(11) . . ?
C3 Er1 C8 86.54(11) . . ?
C1 Er1 C8 33.04(12) . . ?
C4 Er1 C8 95.70(11) . . ?
C3 Er1 C2 33.00(12) . . ?
C1 Er1 C2 32.89(12) . . ?
C4 Er1 C2 63.14(12) . . ?
C8 Er1 C2 63.15(12) . . ?
C3 Er1 C6 86.23(11) . . ?
C1 Er1 C6 86.31(11) . . ?
C4 Er1 C6 63.09(11) . . ?
C8 Er1 C6 63.07(11) . . ?
C2 Er1 C6 95.26(10) . . ?
C3 Er1 C7 95.48(11) . . ?
C1 Er1 C7 63.21(11) . . ?
C4 Er1 C7 86.22(11) . . ?
C8 Er1 C7 32.93(11) . . ?
C2 Er1 C7 86.13(11) . . ?
C6 Er1 C7 32.77(11) . . ?
C3 Er1 C5 63.21(12) . . ?
C1 Er1 C5 95.65(10) . . ?
C4 Er1 C5 33.03(11) . . ?
C8 Er1 C5 86.31(10) . . ?
C2 Er1 C5 86.27(11) . . ?
C6 Er1 C5 32.77(11) . . ?
C7 Er1 C5 62.90(11) . . ?
C3 Er1 C11 155.51(11) . . ?
C1 Er1 C11 119.16(11) . . ?
C4 Er1 C11 154.16(10) . . ?
C8 Er1 C11 107.63(10) . . ?
C2 Er1 C11 137.81(11) . . ?
C6 Er1 C11 117.85(10) . . ?
C7 Er1 C11 107.29(10) . . ?
C5 Er1 C11 135.68(11) . . ?
C3 Er1 C12 145.48(10) . . ?
C1 Er1 C12 149.09(10) . . ?
C4 Er1 C12 124.13(10) . . ?
C8 Er1 C12 127.46(10) . . ?
C2 Er1 C12 161.57(10) . . ?
C6 Er1 C12 103.08(10) . . ?
C7 Er1 C12 110.38(10) . . ?
C5 Er1 C12 108.22(10) . . ?
C11 Er1 C12 30.78(10) . . ?
C3 Er1 C10 125.93(11) . . ?
C1 Er1 C10 102.15(10) . . ?
C4 Er1 C10 147.84(11) . . ?
C8 Er1 C10 108.45(10) . . ?
C2 Er1 C10 109.03(10) . . ?
C6 Er1 C10 147.30(10) . . ?
C7 Er1 C10 125.44(10) . . ?
C5 Er1 C10 162.20(10) . . ?
C11 Er1 C10 31.14(10) . . ?
C12 Er1 C10 55.03(10) . . ?
C3 Er1 C13 115.00(10) . . ?
C1 Er1 C13 163.64(10) . . ?
C4 Er1 C13 99.57(10) . . ?
C8 Er1 C13 157.58(10) . . ?
C2 Er1 C13 138.92(10) . . ?
C6 Er1 C13 110.00(10) . . ?
C7 Er1 C13 131.97(10) . . ?
C5 Er1 C13 97.65(9) . . ?
C11 Er1 C13 54.94(9) . . ?
C12 Er1 C13 30.54(9) . . ?
C10 Er1 C13 64.90(9) . . ?
C2 C1 C8 135.0(3) . . ?
C2 C1 Er1 73.78(18) . . ?
C8 C1 Er1 73.69(18) . . ?
C2 C1 H1 112.5 . . ?
C8 C1 H1 112.5 . . ?
Er1 C1 H1 137.0 . . ?
C1 C2 C3 135.1(3) . . ?
C1 C2 Er1 73.33(17) . . ?
C3 C2 Er1 73.17(18) . . ?
C1 C2 H2 112.5 . . ?
C3 C2 H2 112.5 . . ?
Er1 C2 H2 138.9 . . ?
C4 C3 C2 135.1(3) . . ?
C4 C3 Er1 73.71(17) . . ?
C2 C3 Er1 73.82(17) . . ?
C4 C3 H3 112.5 . . ?
C2 C3 H3 112.5 . . ?
Er1 C3 H3 137.0 . . ?
C3 C4 C5 135.1(3) . . ?
C3 C4 Er1 73.39(18) . . ?
C5 C4 Er1 73.95(17) . . ?
C3 C4 H4 112.4 . . ?
C5 C4 H4 112.4 . . ?
Er1 C4 H4 137.4 . . ?
C6 C5 C4 134.6(3) . . ?
C6 C5 Er1 73.57(18) . . ?
C4 C5 Er1 73.02(18) . . ?
C6 C5 H5 112.7 . . ?
C4 C5 H5 112.7 . . ?
Er1 C5 H5 138.1 . . ?
C7 C6 C5 135.3(3) . . ?
C7 C6 Er1 73.62(18) . . ?
C5 C6 Er1 73.66(18) . . ?
C7 C6 H6 112.3 . . ?
C5 C6 H6 112.3 . . ?
Er1 C6 H6 137.8 . . ?
C6 C7 C8 135.1(3) . . ?
C6 C7 Er1 73.61(17) . . ?
C8 C7 Er1 73.26(18) . . ?
C6 C7 H7 112.5 . . ?
C8 C7 H7 112.5 . . ?
Er1 C7 H7 138.3 . . ?
C7 C8 C1 134.8(3) . . ?
C7 C8 Er1 73.80(17) . . ?
C1 C8 Er1 73.27(18) . . ?
C7 C8 H8 112.6 . . ?
C1 C8 H8 112.6 . . ?
Er1 C8 H8 137.5 . . ?
C10 C9 B1 121.5(3) . . ?
C10 C9 Er1 73.82(17) . . ?
B1 C9 Er1 77.48(17) . . ?
C10 C9 H9 119.3 . . ?
B1 C9 H9 119.3 . . ?
Er1 C9 H9 120.4 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 Er1 75.78(17) . . ?
C11 C10 Er1 73.48(17) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
Er1 C10 H10 122.9 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 Er1 75.42(17) . . ?
C10 C11 Er1 75.38(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Er1 C11 H11 120.6 . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 Er1 73.80(16) . . ?
C13 C12 Er1 75.71(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
Er1 C12 H12 122.6 . . ?
C12 C13 B1 121.6(3) . . ?
C12 C13 Er1 73.75(16) . . ?
B1 C13 Er1 77.53(16) . . ?
C12 C13 H13 119.2 . . ?
B1 C13 H13 119.2 . . ?
Er1 C13 H13 120.5 . . ?
B1 C14 H14A 109.5 . . ?
B1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
B1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 B1 C13 112.9(3) . . ?
C9 B1 C14 123.5(3) . . ?
C13 B1 C14 123.5(3) . . ?
C9 B1 Er1 70.17(16) . . ?
C13 B1 Er1 69.99(15) . . ?
C14 B1 Er1 126.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Er1 C1 C2 -17.97(19) . . . . ?
C4 Er1 C1 C2 -42.4(2) . . . . ?
C8 Er1 C1 C2 -148.4(3) . . . . ?
C6 Er1 C1 C2 -105.6(2) . . . . ?
C7 Er1 C1 C2 -129.9(2) . . . . ?
C5 Er1 C1 C2 -74.1(2) . . . . ?
C11 Er1 C1 C2 134.39(19) . . . . ?
C12 Er1 C1 C2 144.9(2) . . . . ?
C10 Er1 C1 C2 106.3(2) . . . . ?
C13 Er1 C1 C2 70.2(4) . . . . ?
C3 Er1 C1 C8 130.5(2) . . . . ?
C4 Er1 C1 C8 106.1(2) . . . . ?
C2 Er1 C1 C8 148.4(3) . . . . ?
C6 Er1 C1 C8 42.8(2) . . . . ?
C7 Er1 C1 C8 18.53(18) . . . . ?
C5 Er1 C1 C8 74.3(2) . . . . ?
C11 Er1 C1 C8 -77.2(2) . . . . ?
C12 Er1 C1 C8 -66.7(3) . . . . ?
C10 Er1 C1 C8 -105.23(19) . . . . ?
C13 Er1 C1 C8 -141.4(3) . . . . ?
C8 C1 C2 C3 -2.0(7) . . . . ?
Er1 C1 C2 C3 43.3(4) . . . . ?
C8 C1 C2 Er1 -45.3(4) . . . . ?
C3 Er1 C2 C1 149.6(3) . . . . ?
C4 Er1 C2 C1 131.1(2) . . . . ?
C8 Er1 C2 C1 18.66(19) . . . . ?
C6 Er1 C2 C1 74.9(2) . . . . ?
C7 Er1 C2 C1 43.3(2) . . . . ?
C5 Er1 C2 C1 106.4(2) . . . . ?
C11 Er1 C2 C1 -68.3(2) . . . . ?
C12 Er1 C2 C1 -110.9(4) . . . . ?
C10 Er1 C2 C1 -82.9(2) . . . . ?
C13 Er1 C2 C1 -156.22(18) . . . . ?
C1 Er1 C2 C3 -149.6(3) . . . . ?
C4 Er1 C2 C3 -18.53(19) . . . . ?
C8 Er1 C2 C3 -130.9(2) . . . . ?
C6 Er1 C2 C3 -74.7(2) . . . . ?
C7 Er1 C2 C3 -106.3(2) . . . . ?
C5 Er1 C2 C3 -43.2(2) . . . . ?
C11 Er1 C2 C3 142.10(19) . . . . ?
C12 Er1 C2 C3 99.5(4) . . . . ?
C10 Er1 C2 C3 127.48(19) . . . . ?
C13 Er1 C2 C3 54.2(3) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
Er1 C2 C3 C4 45.2(4) . . . . ?
C1 C2 C3 Er1 -43.3(4) . . . . ?
C1 Er1 C3 C4 -130.6(2) . . . . ?
C8 Er1 C3 C4 -106.1(2) . . . . ?
C2 Er1 C3 C4 -148.5(3) . . . . ?
C6 Er1 C3 C4 -42.9(2) . . . . ?
C7 Er1 C3 C4 -74.3(2) . . . . ?
C5 Er1 C3 C4 -18.46(18) . . . . ?
C11 Er1 C3 C4 127.1(3) . . . . ?
C12 Er1 C3 C4 64.9(3) . . . . ?
C10 Er1 C3 C4 143.59(19) . . . . ?
C13 Er1 C3 C4 67.5(2) . . . . ?
C1 Er1 C3 C2 17.91(19) . . . . ?
C4 Er1 C3 C2 148.5(3) . . . . ?
C8 Er1 C3 C2 42.5(2) . . . . ?
C6 Er1 C3 C2 105.7(2) . . . . ?
C7 Er1 C3 C2 74.2(2) . . . . ?
C5 Er1 C3 C2 130.1(2) . . . . ?
C11 Er1 C3 C2 -84.3(3) . . . . ?
C12 Er1 C3 C2 -146.6(2) . . . . ?
C10 Er1 C3 C2 -67.9(2) . . . . ?
C13 Er1 C3 C2 -143.99(18) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
Er1 C3 C4 C5 44.9(4) . . . . ?
C2 C3 C4 Er1 -45.2(4) . . . . ?
C1 Er1 C4 C3 42.8(2) . . . . ?
C8 Er1 C4 C3 74.6(2) . . . . ?
C2 Er1 C4 C3 18.59(19) . . . . ?
C6 Er1 C4 C3 130.4(2) . . . . ?
C7 Er1 C4 C3 106.2(2) . . . . ?
C5 Er1 C4 C3 148.8(3) . . . . ?
C11 Er1 C4 C3 -130.7(3) . . . . ?
C12 Er1 C4 C3 -141.70(18) . . . . ?
C10 Er1 C4 C3 -64.6(3) . . . . ?
C13 Er1 C4 C3 -121.90(19) . . . . ?
C3 Er1 C4 C5 -148.8(3) . . . . ?
C1 Er1 C4 C5 -105.97(19) . . . . ?
C8 Er1 C4 C5 -74.2(2) . . . . ?
C2 Er1 C4 C5 -130.2(2) . . . . ?
C6 Er1 C4 C5 -18.32(17) . . . . ?
C7 Er1 C4 C5 -42.62(19) . . . . ?
C11 Er1 C4 C5 80.5(3) . . . . ?
C12 Er1 C4 C5 69.5(2) . . . . ?
C10 Er1 C4 C5 146.7(2) . . . . ?
C13 Er1 C4 C5 89.34(19) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
Er1 C4 C5 C6 44.2(4) . . . . ?
C3 C4 C5 Er1 -44.7(4) . . . . ?
C3 Er1 C5 C6 -130.4(2) . . . . ?
C1 Er1 C5 C6 -74.16(19) . . . . ?
C4 Er1 C5 C6 -148.8(3) . . . . ?
C8 Er1 C5 C6 -42.43(19) . . . . ?
C2 Er1 C5 C6 -105.73(19) . . . . ?
C7 Er1 C5 C6 -18.17(17) . . . . ?
C11 Er1 C5 C6 69.2(2) . . . . ?
C12 Er1 C5 C6 85.92(19) . . . . ?
C10 Er1 C5 C6 104.3(4) . . . . ?
C13 Er1 C5 C6 115.39(18) . . . . ?
C3 Er1 C5 C4 18.39(18) . . . . ?
C1 Er1 C5 C4 74.6(2) . . . . ?
C8 Er1 C5 C4 106.4(2) . . . . ?
C2 Er1 C5 C4 43.1(2) . . . . ?
C6 Er1 C5 C4 148.8(3) . . . . ?
C7 Er1 C5 C4 130.6(2) . . . . ?
C11 Er1 C5 C4 -142.01(19) . . . . ?
C12 Er1 C5 C4 -125.28(18) . . . . ?
C10 Er1 C5 C4 -106.9(4) . . . . ?
C13 Er1 C5 C4 -95.80(19) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
Er1 C5 C6 C7 44.4(4) . . . . ?
C4 C5 C6 Er1 -44.1(4) . . . . ?
C3 Er1 C6 C7 -106.21(19) . . . . ?
C1 Er1 C6 C7 -42.74(19) . . . . ?
C4 Er1 C6 C7 -130.7(2) . . . . ?
C8 Er1 C6 C7 -18.18(17) . . . . ?
C2 Er1 C6 C7 -74.43(19) . . . . ?
C5 Er1 C6 C7 -149.1(3) . . . . ?
C11 Er1 C6 C7 78.5(2) . . . . ?
C12 Er1 C6 C7 107.44(18) . . . . ?
C10 Er1 C6 C7 64.1(3) . . . . ?
C13 Er1 C6 C7 138.53(17) . . . . ?
C3 Er1 C6 C5 42.93(19) . . . . ?
C1 Er1 C6 C5 106.39(19) . . . . ?
C4 Er1 C6 C5 18.46(18) . . . . ?
C8 Er1 C6 C5 131.0(2) . . . . ?
C2 Er1 C6 C5 74.71(19) . . . . ?
C7 Er1 C6 C5 149.1(3) . . . . ?
C11 Er1 C6 C5 -132.39(18) . . . . ?
C12 Er1 C6 C5 -103.42(18) . . . . ?
C10 Er1 C6 C5 -146.8(2) . . . . ?
C13 Er1 C6 C5 -72.33(19) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
Er1 C6 C7 C8 43.9(4) . . . . ?
C5 C6 C7 Er1 -44.4(4) . . . . ?
C3 Er1 C7 C6 74.3(2) . . . . ?
C1 Er1 C7 C6 130.6(2) . . . . ?
C4 Er1 C7 C6 42.67(19) . . . . ?
C8 Er1 C7 C6 149.2(3) . . . . ?
C2 Er1 C7 C6 105.96(19) . . . . ?
C5 Er1 C7 C6 18.17(17) . . . . ?
C11 Er1 C7 C6 -114.86(19) . . . . ?
C12 Er1 C7 C6 -82.46(19) . . . . ?
C10 Er1 C7 C6 -143.37(18) . . . . ?
C13 Er1 C7 C6 -56.8(2) . . . . ?
C3 Er1 C7 C8 -75.0(2) . . . . ?
C1 Er1 C7 C8 -18.59(18) . . . . ?
C4 Er1 C7 C8 -106.6(2) . . . . ?
C2 Er1 C7 C8 -43.27(19) . . . . ?
C6 Er1 C7 C8 -149.2(3) . . . . ?
C5 Er1 C7 C8 -131.1(2) . . . . ?
C11 Er1 C7 C8 95.91(19) . . . . ?
C12 Er1 C7 C8 128.31(18) . . . . ?
C10 Er1 C7 C8 67.4(2) . . . . ?
C13 Er1 C7 C8 153.95(17) . . . . ?
C6 C7 C8 C1 0.7(7) . . . . ?
Er1 C7 C8 C1 44.7(4) . . . . ?
C6 C7 C8 Er1 -44.0(4) . . . . ?
C2 C1 C8 C7 0.4(7) . . . . ?
Er1 C1 C8 C7 -44.9(4) . . . . ?
C2 C1 C8 Er1 45.3(4) . . . . ?
C3 Er1 C8 C7 105.6(2) . . . . ?
C1 Er1 C8 C7 148.5(3) . . . . ?
C4 Er1 C8 C7 74.0(2) . . . . ?
C2 Er1 C8 C7 130.0(2) . . . . ?
C6 Er1 C8 C7 18.10(18) . . . . ?
C5 Er1 C8 C7 42.28(19) . . . . ?
C11 Er1 C8 C7 -94.76(19) . . . . ?
C12 Er1 C8 C7 -67.9(2) . . . . ?
C10 Er1 C8 C7 -127.55(18) . . . . ?
C13 Er1 C8 C7 -58.9(3) . . . . ?
C3 Er1 C8 C1 -42.9(2) . . . . ?
C4 Er1 C8 C1 -74.6(2) . . . . ?
C2 Er1 C8 C1 -18.58(19) . . . . ?
C6 Er1 C8 C1 -130.4(2) . . . . ?
C7 Er1 C8 C1 -148.5(3) . . . . ?
C5 Er1 C8 C1 -106.3(2) . . . . ?
C11 Er1 C8 C1 116.69(19) . . . . ?
C12 Er1 C8 C1 143.54(18) . . . . ?
C10 Er1 C8 C1 83.9(2) . . . . ?
C13 Er1 C8 C1 152.6(2) . . . . ?
C3 Er1 C9 C10 150.17(19) . . . . ?
C1 Er1 C9 C10 85.1(2) . . . . ?
C4 Er1 C9 C10 -179.94(18) . . . . ?
C8 Er1 C9 C10 56.4(2) . . . . ?
C2 Er1 C9 C10 117.0(2) . . . . ?
C6 Er1 C9 C10 -91.1(5) . . . . ?
C7 Er1 C9 C10 22.3(3) . . . . ?
C5 Er1 C9 C10 -150.68(19) . . . . ?
C11 Er1 C9 C10 -29.00(18) . . . . ?
C12 Er1 C9 C10 -62.82(19) . . . . ?
C13 Er1 C9 C10 -96.6(2) . . . . ?
C3 Er1 C9 B1 -81.42(19) . . . . ?
C1 Er1 C9 B1 -146.49(18) . . . . ?
C4 Er1 C9 B1 -51.5(2) . . . . ?
C8 Er1 C9 B1 -175.24(17) . . . . ?
C2 Er1 C9 B1 -114.58(18) . . . . ?
C6 Er1 C9 B1 37.3(5) . . . . ?
C7 Er1 C9 B1 150.7(2) . . . . ?
C5 Er1 C9 B1 -22.3(3) . . . . ?
C11 Er1 C9 B1 99.41(19) . . . . ?
C12 Er1 C9 B1 65.59(17) . . . . ?
C10 Er1 C9 B1 128.4(3) . . . . ?
C13 Er1 C9 B1 31.78(16) . . . . ?
B1 C9 C10 C11 -3.8(5) . . . . ?
Er1 C9 C10 C11 60.0(3) . . . . ?
B1 C9 C10 Er1 -63.8(3) . . . . ?
C3 Er1 C10 C9 -37.2(2) . . . . ?
C1 Er1 C10 C9 -102.89(19) . . . . ?
C4 Er1 C10 C9 0.1(3) . . . . ?
C8 Er1 C10 C9 -136.57(18) . . . . ?
C2 Er1 C10 C9 -69.4(2) . . . . ?
C6 Er1 C10 C9 154.8(2) . . . . ?
C7 Er1 C10 C9 -168.51(17) . . . . ?
C5 Er1 C10 C9 78.7(4) . . . . ?
C11 Er1 C10 C9 129.7(3) . . . . ?
C12 Er1 C10 C9 100.1(2) . . . . ?
C13 Er1 C10 C9 66.53(18) . . . . ?
C3 Er1 C10 C11 -166.87(18) . . . . ?
C1 Er1 C10 C11 127.42(19) . . . . ?
C4 Er1 C10 C11 -129.6(2) . . . . ?
C8 Er1 C10 C11 93.74(19) . . . . ?
C2 Er1 C10 C11 160.87(18) . . . . ?
C6 Er1 C10 C11 25.1(3) . . . . ?
C7 Er1 C10 C11 61.8(2) . . . . ?
C5 Er1 C10 C11 -51.0(4) . . . . ?
C12 Er1 C10 C11 -29.57(17) . . . . ?
C13 Er1 C10 C11 -63.16(18) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
Er1 C10 C11 C12 62.8(3) . . . . ?
C9 C10 C11 Er1 -61.1(3) . . . . ?
C3 Er1 C11 C12 -101.5(3) . . . . ?
C1 Er1 C11 C12 169.44(18) . . . . ?
C4 Er1 C11 C12 -18.0(3) . . . . ?
C8 Er1 C11 C12 135.54(18) . . . . ?
C2 Er1 C11 C12 -155.26(19) . . . . ?
C6 Er1 C11 C12 67.2(2) . . . . ?
C7 Er1 C11 C12 100.97(19) . . . . ?
C5 Er1 C11 C12 32.3(2) . . . . ?
C10 Er1 C11 C12 -127.8(3) . . . . ?
C13 Er1 C11 C12 -28.62(16) . . . . ?
C3 Er1 C11 C10 26.3(4) . . . . ?
C1 Er1 C11 C10 -62.8(2) . . . . ?
C4 Er1 C11 C10 109.8(3) . . . . ?
C8 Er1 C11 C10 -96.67(19) . . . . ?
C2 Er1 C11 C10 -27.5(3) . . . . ?
C6 Er1 C11 C10 -164.98(18) . . . . ?
C7 Er1 C11 C10 -131.24(19) . . . . ?
C5 Er1 C11 C10 160.11(18) . . . . ?
C12 Er1 C11 C10 127.8(3) . . . . ?
C13 Er1 C11 C10 99.2(2) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
Er1 C11 C12 C13 61.3(3) . . . . ?
C10 C11 C12 Er1 -62.8(3) . . . . ?
C3 Er1 C12 C11 134.2(2) . . . . ?
C1 Er1 C12 C11 -18.1(3) . . . . ?
C4 Er1 C12 C11 170.63(18) . . . . ?
C8 Er1 C12 C11 -57.2(2) . . . . ?
C2 Er1 C12 C11 62.7(4) . . . . ?
C6 Er1 C12 C11 -123.19(19) . . . . ?
C7 Er1 C12 C11 -89.8(2) . . . . ?
C5 Er1 C12 C11 -156.85(18) . . . . ?
C10 Er1 C12 C11 29.92(18) . . . . ?
C13 Er1 C12 C11 129.5(3) . . . . ?
C3 Er1 C12 C13 4.7(3) . . . . ?
C1 Er1 C12 C13 -147.7(2) . . . . ?
C4 Er1 C12 C13 41.1(2) . . . . ?
C8 Er1 C12 C13 173.23(17) . . . . ?
C2 Er1 C12 C13 -66.8(4) . . . . ?
C6 Er1 C12 C13 107.30(19) . . . . ?
C7 Er1 C12 C13 140.72(18) . . . . ?
C5 Er1 C12 C13 73.63(19) . . . . ?
C11 Er1 C12 C13 -129.5(3) . . . . ?
C10 Er1 C12 C13 -99.6(2) . . . . ?
C11 C12 C13 B1 3.3(4) . . . . ?
Er1 C12 C13 B1 63.7(2) . . . . ?
C11 C12 C13 Er1 -60.4(3) . . . . ?
C3 Er1 C13 C12 -177.08(18) . . . . ?
C1 Er1 C13 C12 102.7(4) . . . . ?
C4 Er1 C13 C12 -146.50(19) . . . . ?
C8 Er1 C13 C12 -14.2(4) . . . . ?
C2 Er1 C13 C12 153.75(19) . . . . ?
C6 Er1 C13 C12 -81.77(19) . . . . ?
C7 Er1 C13 C12 -53.0(2) . . . . ?
C5 Er1 C13 C12 -113.13(19) . . . . ?
C11 Er1 C13 C12 28.83(18) . . . . ?
C10 Er1 C13 C12 63.15(18) . . . . ?
C3 Er1 C13 B1 54.4(2) . . . . ?
C1 Er1 C13 B1 -25.8(4) . . . . ?
C4 Er1 C13 B1 84.99(19) . . . . ?
C8 Er1 C13 B1 -142.7(3) . . . . ?
C2 Er1 C13 B1 25.2(2) . . . . ?
C6 Er1 C13 B1 149.71(17) . . . . ?
C7 Er1 C13 B1 178.53(17) . . . . ?
C5 Er1 C13 B1 118.35(18) . . . . ?
C11 Er1 C13 B1 -99.7(2) . . . . ?
C12 Er1 C13 B1 -128.5(3) . . . . ?
C10 Er1 C13 B1 -65.37(18) . . . . ?
C10 C9 B1 C13 5.1(4) . . . . ?
Er1 C9 B1 C13 -56.8(2) . . . . ?
C10 C9 B1 C14 -177.3(3) . . . . ?
Er1 C9 B1 C14 120.7(3) . . . . ?
C10 C9 B1 Er1 61.9(3) . . . . ?
C12 C13 B1 C9 -4.9(4) . . . . ?
Er1 C13 B1 C9 56.9(2) . . . . ?
C12 C13 B1 C14 177.5(3) . . . . ?
Er1 C13 B1 C14 -120.6(3) . . . . ?
C12 C13 B1 Er1 -61.8(2) . . . . ?
C3 Er1 B1 C9 102.75(19) . . . . ?
C1 Er1 B1 C9 45.6(2) . . . . ?
C4 Er1 B1 C9 135.74(18) . . . . ?
C8 Er1 B1 C9 11.2(4) . . . . ?
C2 Er1 B1 C9 72.29(19) . . . . ?
C6 Er1 B1 C9 -168.31(17) . . . . ?
C7 Er1 B1 C9 -129.0(4) . . . . ?
C5 Er1 B1 C9 165.57(17) . . . . ?
C11 Er1 B1 C9 -62.65(18) . . . . ?
C12 Er1 B1 C9 -96.30(19) . . . . ?
C10 Er1 B1 C9 -28.61(17) . . . . ?
C13 Er1 B1 C9 -124.9(3) . . . . ?
C3 Er1 B1 C13 -132.36(18) . . . . ?
C1 Er1 B1 C13 170.46(17) . . . . ?
C4 Er1 B1 C13 -99.36(18) . . . . ?
C8 Er1 B1 C13 136.1(3) . . . . ?
C2 Er1 B1 C13 -162.82(17) . . . . ?
C6 Er1 B1 C13 -43.4(2) . . . . ?
C7 Er1 B1 C13 -4.1(5) . . . . ?
C5 Er1 B1 C13 -69.53(19) . . . . ?
C11 Er1 B1 C13 62.25(18) . . . . ?
C12 Er1 B1 C13 28.60(16) . . . . ?
C10 Er1 B1 C13 96.29(19) . . . . ?
C3 Er1 B1 C14 -14.8(3) . . . . ?
C1 Er1 B1 C14 -72.0(3) . . . . ?
C4 Er1 B1 C14 18.2(3) . . . . ?
C8 Er1 B1 C14 -106.4(4) . . . . ?
C2 Er1 B1 C14 -45.3(3) . . . . ?
C6 Er1 B1 C14 74.1(3) . . . . ?
C7 Er1 B1 C14 113.5(4) . . . . ?
C5 Er1 B1 C14 48.0(3) . . . . ?
C11 Er1 B1 C14 179.8(3) . . . . ?
C12 Er1 B1 C14 146.1(3) . . . . ?
C10 Er1 B1 C14 -146.2(3) . . . . ?
C13 Er1 B1 C14 117.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.14
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.122
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12266
_database_code_depnum_ccdc_archive 'CCDC 1416021'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 B Er N'
_chemical_formula_weight         419.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.008(4)
_cell_length_b                   8.486(2)
_cell_length_c                   11.489(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.257(4)
_cell_angle_gamma                90.00
_cell_volume                     1626.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8145
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    5.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2659
_exptl_absorpt_correction_T_max  0.5770
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11224
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3545
_reflns_number_gt                3139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+28.4356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3545
_refine_ls_number_parameters     183
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.33404(2) 0.54162(4) 0.31970(3) 0.01490(15) Uani 1 1 d . . .
N1 N 0.1589(4) 0.3429(10) 0.4365(7) 0.0267(16) Uani 1 1 d . . .
B1 B 0.2425(6) 0.3407(11) 0.4386(8) 0.0210(18) Uani 1 1 d . . .
C1 C 0.2183(6) 0.6193(12) 0.1621(8) 0.0296(19) Uani 1 1 d . . .
H1 H 0.1638 0.5891 0.1373 0.035 Uiso 1 1 calc R . .
C2 C 0.2283(6) 0.7421(11) 0.2466(8) 0.0279(19) Uani 1 1 d . . .
H2 H 0.1789 0.7765 0.2646 0.034 Uiso 1 1 calc R . .
C3 C 0.2941(6) 0.8250(10) 0.3100(7) 0.0261(19) Uani 1 1 d . . .
H3 H 0.2786 0.9019 0.3612 0.031 Uiso 1 1 calc R . .
C4 C 0.3784(6) 0.8225(9) 0.3166(7) 0.0222(17) Uani 1 1 d . . .
H4 H 0.4060 0.8969 0.3716 0.027 Uiso 1 1 calc R . .
C5 C 0.4304(6) 0.7341(10) 0.2596(8) 0.0257(18) Uani 1 1 d . . .
H5 H 0.4849 0.7642 0.2842 0.031 Uiso 1 1 calc R . .
C6 C 0.4204(6) 0.6117(10) 0.1748(8) 0.0248(18) Uani 1 1 d . . .
H6 H 0.4697 0.5780 0.1558 0.030 Uiso 1 1 calc R . .
C7 C 0.3536(6) 0.5281(10) 0.1119(7) 0.0246(19) Uani 1 1 d . . .
H7 H 0.3688 0.4506 0.0609 0.029 Uiso 1 1 calc R . .
C8 C 0.2710(6) 0.5308(10) 0.1059(8) 0.026(2) Uani 1 1 d . . .
H8 H 0.2435 0.4558 0.0513 0.031 Uiso 1 1 calc R . .
C9 C 0.3033(5) 0.4385(10) 0.5284(7) 0.0195(16) Uani 1 1 d . . .
H9 H 0.2846 0.5102 0.5804 0.023 Uiso 1 1 calc R . .
C10 C 0.3861(5) 0.4211(10) 0.5330(7) 0.0202(16) Uani 1 1 d . . .
H10 H 0.4224 0.4745 0.5935 0.024 Uiso 1 1 calc R . .
C11 C 0.4177(5) 0.3270(10) 0.4508(7) 0.0200(16) Uani 1 1 d . . .
H11 H 0.4739 0.3206 0.4546 0.024 Uiso 1 1 calc R . .
C12 C 0.3639(5) 0.2429(9) 0.3631(7) 0.0185(15) Uani 1 1 d U . .
H12 H 0.3859 0.1779 0.3102 0.022 Uiso 1 1 calc R . .
C13 C 0.2820(5) 0.2494(9) 0.3498(7) 0.0216(17) Uani 1 1 d . . .
H13 H 0.2493 0.1967 0.2849 0.026 Uiso 1 1 calc R . .
C14 C 0.1004(6) 0.2646(13) 0.3437(9) 0.034(2) Uani 1 1 d . . .
H14A H 0.1226 0.2589 0.2703 0.041 Uiso 1 1 calc R . .
H14B H 0.0511 0.3294 0.3262 0.041 Uiso 1 1 calc R . .
C15 C 0.0787(8) 0.1013(16) 0.3767(13) 0.056(3) Uani 1 1 d . . .
H15A H 0.1277 0.0412 0.4064 0.084 Uiso 1 1 calc R . .
H15B H 0.0477 0.0486 0.3066 0.084 Uiso 1 1 calc R . .
H15C H 0.0465 0.1075 0.4386 0.084 Uiso 1 1 calc R . .
C16 C 0.1237(6) 0.4353(14) 0.5214(9) 0.034(2) Uani 1 1 d . . .
H16A H 0.1629 0.4421 0.5972 0.040 Uiso 1 1 calc R . .
H16B H 0.0757 0.3797 0.5371 0.040 Uiso 1 1 calc R . .
C17 C 0.1001(6) 0.5995(16) 0.4785(10) 0.042(3) Uani 1 1 d . . .
H17A H 0.1483 0.6595 0.4716 0.063 Uiso 1 1 calc R . .
H17B H 0.0726 0.6519 0.5351 0.063 Uiso 1 1 calc R . .
H17C H 0.0642 0.5940 0.4007 0.063 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C7 2.477(8) . ?
Er1 C8 2.483(9) . ?
Er1 C1 2.489(9) . ?
Er1 C3 2.496(9) . ?
Er1 C6 2.498(9) . ?
Er1 C2 2.498(9) . ?
Er1 C4 2.503(8) . ?
Er1 C5 2.505(9) . ?
Er1 C11 2.603(8) . ?
Er1 C12 2.614(8) . ?
Er1 C10 2.643(8) . ?
Er1 C13 2.678(8) . ?
N1 B1 1.418(12) . ?
N1 C14 1.467(12) . ?
N1 C16 1.468(13) . ?
B1 C13 1.536(13) . ?
B1 C9 1.551(13) . ?
C1 C2 1.411(13) . ?
C1 C8 1.418(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.407(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.502(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Er1 C8 32.6(3) . . ?
C7 Er1 C1 63.1(3) . . ?
C8 Er1 C1 33.1(3) . . ?
C7 Er1 C3 95.0(3) . . ?
C8 Er1 C3 86.0(3) . . ?
C1 Er1 C3 62.8(3) . . ?
C7 Er1 C6 33.0(3) . . ?
C8 Er1 C6 63.0(3) . . ?
C1 Er1 C6 86.4(3) . . ?
C3 Er1 C6 86.0(3) . . ?
C7 Er1 C2 86.0(3) . . ?
C8 Er1 C2 63.2(3) . . ?
C1 Er1 C2 32.9(3) . . ?
C3 Er1 C2 32.5(3) . . ?
C6 Er1 C2 95.3(3) . . ?
C7 Er1 C4 86.1(3) . . ?
C8 Er1 C4 95.4(3) . . ?
C1 Er1 C4 86.3(3) . . ?
C3 Er1 C4 33.0(3) . . ?
C6 Er1 C4 63.0(3) . . ?
C2 Er1 C4 63.0(3) . . ?
C7 Er1 C5 63.0(3) . . ?
C8 Er1 C5 86.0(3) . . ?
C1 Er1 C5 95.4(3) . . ?
C3 Er1 C5 63.0(3) . . ?
C6 Er1 C5 32.8(3) . . ?
C2 Er1 C5 86.0(3) . . ?
C4 Er1 C5 32.8(3) . . ?
C7 Er1 C11 111.4(3) . . ?
C8 Er1 C11 128.9(3) . . ?
C1 Er1 C11 150.6(3) . . ?
C3 Er1 C11 144.4(3) . . ?
C6 Er1 C11 103.1(3) . . ?
C2 Er1 C11 161.3(3) . . ?
C4 Er1 C11 122.9(3) . . ?
C5 Er1 C11 107.6(3) . . ?
C7 Er1 C12 94.7(3) . . ?
C8 Er1 C12 100.6(3) . . ?
C1 Er1 C12 119.5(3) . . ?
C3 Er1 C12 169.8(3) . . ?
C6 Er1 C12 103.9(3) . . ?
C2 Er1 C12 145.6(3) . . ?
C4 Er1 C12 151.5(3) . . ?
C5 Er1 C12 124.9(3) . . ?
C11 Er1 C12 31.5(3) . . ?
C7 Er1 C10 142.4(3) . . ?
C8 Er1 C10 154.8(3) . . ?
C1 Er1 C10 148.3(3) . . ?
C3 Er1 C10 117.0(3) . . ?
C6 Er1 C10 125.1(3) . . ?
C2 Er1 C10 131.6(3) . . ?
C4 Er1 C10 109.6(3) . . ?
C5 Er1 C10 112.9(3) . . ?
C11 Er1 C10 31.4(3) . . ?
C12 Er1 C10 55.3(3) . . ?
C7 Er1 C13 101.0(3) . . ?
C8 Er1 C13 90.2(3) . . ?
C1 Er1 C13 96.0(3) . . ?
C3 Er1 C13 143.5(3) . . ?
C6 Er1 C13 124.0(3) . . ?
C2 Er1 C13 116.1(3) . . ?
C4 Er1 C13 172.7(3) . . ?
C5 Er1 C13 152.9(3) . . ?
C11 Er1 C13 55.5(3) . . ?
C12 Er1 C13 30.0(3) . . ?
C10 Er1 C13 65.2(3) . . ?
B1 N1 C14 122.9(8) . . ?
B1 N1 C16 122.2(8) . . ?
C14 N1 C16 114.7(8) . . ?
N1 B1 C13 124.2(8) . . ?
N1 B1 C9 122.7(8) . . ?
C13 B1 C9 113.0(8) . . ?
N1 B1 Er1 128.9(6) . . ?
C13 B1 Er1 68.3(4) . . ?
C9 B1 Er1 69.0(5) . . ?
C2 C1 C8 134.6(9) . . ?
C2 C1 Er1 73.9(5) . . ?
C8 C1 Er1 73.2(5) . . ?
C2 C1 H1 112.7 . . ?
C8 C1 H1 112.7 . . ?
Er1 C1 H1 137.2 . . ?
C3 C2 C1 134.9(9) . . ?
C3 C2 Er1 73.6(5) . . ?
C1 C2 Er1 73.2(5) . . ?
C3 C2 H2 112.5 . . ?
C1 C2 H2 112.5 . . ?
Er1 C2 H2 138.1 . . ?
C2 C3 C4 135.7(8) . . ?
C2 C3 Er1 73.8(5) . . ?
C4 C3 Er1 73.8(5) . . ?
C2 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
Er1 C3 H3 137.8 . . ?
C5 C4 C3 134.4(8) . . ?
C5 C4 Er1 73.7(5) . . ?
C3 C4 Er1 73.2(5) . . ?
C5 C4 H4 112.8 . . ?
C3 C4 H4 112.8 . . ?
Er1 C4 H4 137.3 . . ?
C6 C5 C4 135.0(9) . . ?
C6 C5 Er1 73.3(5) . . ?
C4 C5 Er1 73.5(5) . . ?
C6 C5 H5 112.5 . . ?
C4 C5 H5 112.5 . . ?
Er1 C5 H5 138.3 . . ?
C5 C6 C7 134.4(9) . . ?
C5 C6 Er1 73.9(5) . . ?
C7 C6 Er1 72.7(5) . . ?
C5 C6 H6 112.8 . . ?
C7 C6 H6 112.8 . . ?
Er1 C6 H6 137.8 . . ?
C8 C7 C6 136.0(8) . . ?
C8 C7 Er1 73.9(5) . . ?
C6 C7 Er1 74.3(5) . . ?
C8 C7 H7 112.0 . . ?
C6 C7 H7 112.0 . . ?
Er1 C7 H7 137.0 . . ?
C7 C8 C1 135.0(8) . . ?
C7 C8 Er1 73.4(5) . . ?
C1 C8 Er1 73.7(5) . . ?
C7 C8 H8 112.5 . . ?
C1 C8 H8 112.5 . . ?
Er1 C8 H8 137.7 . . ?
C10 C9 B1 120.1(8) . . ?
C10 C9 Er1 72.6(5) . . ?
B1 C9 Er1 78.6(5) . . ?
C10 C9 H9 120.0 . . ?
B1 C9 H9 120.0 . . ?
Er1 C9 H9 119.8 . . ?
C9 C10 C11 122.7(8) . . ?
C9 C10 Er1 76.9(5) . . ?
C11 C10 Er1 72.7(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
Er1 C10 H10 123.1 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 Er1 74.7(4) . . ?
C10 C11 Er1 75.9(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
Er1 C11 H11 119.9 . . ?
C13 C12 C11 124.1(7) . . ?
C13 C12 Er1 77.6(5) . . ?
C11 C12 Er1 73.8(4) . . ?
C13 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
Er1 C12 H12 121.8 . . ?
C12 C13 B1 120.8(8) . . ?
C12 C13 Er1 72.4(5) . . ?
B1 C13 Er1 79.5(5) . . ?
C12 C13 H13 119.6 . . ?
B1 C13 H13 119.6 . . ?
Er1 C13 H13 119.4 . . ?
N1 C14 C15 113.5(9) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 113.2(8) . . ?
N1 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N1 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 B1 C13 -3.8(14) . . . . ?
C16 N1 B1 C13 -178.4(8) . . . . ?
C14 N1 B1 C9 173.0(8) . . . . ?
C16 N1 B1 C9 -1.5(13) . . . . ?
C14 N1 B1 Er1 84.7(11) . . . . ?
C16 N1 B1 Er1 -89.8(10) . . . . ?
C7 Er1 B1 N1 -81.8(9) . . . . ?
C8 Er1 B1 N1 -54.6(8) . . . . ?
C1 Er1 B1 N1 -23.1(8) . . . . ?
C3 Er1 B1 N1 38.8(9) . . . . ?
C6 Er1 B1 N1 -114.4(9) . . . . ?
C2 Er1 B1 N1 9.8(8) . . . . ?
C4 Er1 B1 N1 66.6(9) . . . . ?
C5 Er1 B1 N1 119.2(14) . . . . ?
C11 Er1 B1 N1 179.5(9) . . . . ?
C12 Er1 B1 N1 -146.2(9) . . . . ?
C10 Er1 B1 N1 145.2(9) . . . . ?
C13 Er1 B1 N1 -117.2(10) . . . . ?
C7 Er1 B1 C13 35.4(6) . . . . ?
C8 Er1 B1 C13 62.6(5) . . . . ?
C1 Er1 B1 C13 94.1(5) . . . . ?
C3 Er1 B1 C13 156.0(5) . . . . ?
C6 Er1 B1 C13 2.8(10) . . . . ?
C2 Er1 B1 C13 127.0(5) . . . . ?
C4 Er1 B1 C13 -176.2(5) . . . . ?
C5 Er1 B1 C13 -123.6(13) . . . . ?
C11 Er1 B1 C13 -63.3(5) . . . . ?
C12 Er1 B1 C13 -29.0(5) . . . . ?
C10 Er1 B1 C13 -97.6(6) . . . . ?
C7 Er1 B1 C9 162.4(5) . . . . ?
C8 Er1 B1 C9 -170.4(5) . . . . ?
C1 Er1 B1 C9 -138.8(5) . . . . ?
C3 Er1 B1 C9 -76.9(5) . . . . ?
C6 Er1 B1 C9 129.8(7) . . . . ?
C2 Er1 B1 C9 -106.0(5) . . . . ?
C4 Er1 B1 C9 -49.2(7) . . . . ?
C5 Er1 B1 C9 3.5(16) . . . . ?
C11 Er1 B1 C9 63.8(5) . . . . ?
C12 Er1 B1 C9 98.1(5) . . . . ?
C10 Er1 B1 C9 29.5(5) . . . . ?
C13 Er1 B1 C9 127.1(7) . . . . ?
C7 Er1 C1 C2 -130.0(6) . . . . ?
C8 Er1 C1 C2 -148.3(9) . . . . ?
C3 Er1 C1 C2 -18.1(5) . . . . ?
C6 Er1 C1 C2 -105.5(6) . . . . ?
C4 Er1 C1 C2 -42.4(6) . . . . ?
C5 Er1 C1 C2 -74.0(6) . . . . ?
C11 Er1 C1 C2 144.0(6) . . . . ?
C12 Er1 C1 C2 150.5(5) . . . . ?
C10 Er1 C1 C2 79.8(8) . . . . ?
C13 Er1 C1 C2 130.6(6) . . . . ?
C7 Er1 C1 C8 18.3(5) . . . . ?
C3 Er1 C1 C8 130.1(6) . . . . ?
C6 Er1 C1 C8 42.7(6) . . . . ?
C2 Er1 C1 C8 148.3(9) . . . . ?
C4 Er1 C1 C8 105.8(6) . . . . ?
C5 Er1 C1 C8 74.3(6) . . . . ?
C11 Er1 C1 C8 -67.8(8) . . . . ?
C12 Er1 C1 C8 -61.2(6) . . . . ?
C10 Er1 C1 C8 -132.0(6) . . . . ?
C13 Er1 C1 C8 -81.1(6) . . . . ?
C8 C1 C2 C3 -0.9(19) . . . . ?
Er1 C1 C2 C3 44.2(11) . . . . ?
C8 C1 C2 Er1 -45.0(11) . . . . ?
C7 Er1 C2 C3 -105.8(6) . . . . ?
C8 Er1 C2 C3 -130.2(6) . . . . ?
C1 Er1 C2 C3 -149.0(9) . . . . ?
C6 Er1 C2 C3 -74.1(6) . . . . ?
C4 Er1 C2 C3 -18.1(5) . . . . ?
C5 Er1 C2 C3 -42.7(5) . . . . ?
C11 Er1 C2 C3 95.0(10) . . . . ?
C12 Er1 C2 C3 161.7(5) . . . . ?
C10 Er1 C2 C3 74.7(6) . . . . ?
C13 Er1 C2 C3 153.8(5) . . . . ?
C7 Er1 C2 C1 43.2(6) . . . . ?
C8 Er1 C2 C1 18.8(5) . . . . ?
C3 Er1 C2 C1 149.0(9) . . . . ?
C6 Er1 C2 C1 74.9(6) . . . . ?
C4 Er1 C2 C1 130.9(6) . . . . ?
C5 Er1 C2 C1 106.4(6) . . . . ?
C11 Er1 C2 C1 -115.9(9) . . . . ?
C12 Er1 C2 C1 -49.3(8) . . . . ?
C10 Er1 C2 C1 -136.3(5) . . . . ?
C13 Er1 C2 C1 -57.2(6) . . . . ?
C1 C2 C3 C4 0.4(19) . . . . ?
Er1 C2 C3 C4 44.4(10) . . . . ?
C1 C2 C3 Er1 -44.1(11) . . . . ?
C7 Er1 C3 C2 74.5(6) . . . . ?
C8 Er1 C3 C2 43.1(6) . . . . ?
C1 Er1 C3 C2 18.3(5) . . . . ?
C6 Er1 C3 C2 106.3(6) . . . . ?
C4 Er1 C3 C2 149.4(8) . . . . ?
C5 Er1 C3 C2 130.7(6) . . . . ?
C11 Er1 C3 C2 -146.7(5) . . . . ?
C12 Er1 C3 C2 -87.1(16) . . . . ?
C10 Er1 C3 C2 -126.0(5) . . . . ?
C13 Er1 C3 C2 -41.9(7) . . . . ?
C7 Er1 C3 C4 -74.9(5) . . . . ?
C8 Er1 C3 C4 -106.3(5) . . . . ?
C1 Er1 C3 C4 -131.1(6) . . . . ?
C6 Er1 C3 C4 -43.1(5) . . . . ?
C2 Er1 C3 C4 -149.4(8) . . . . ?
C5 Er1 C3 C4 -18.7(5) . . . . ?
C11 Er1 C3 C4 63.9(7) . . . . ?
C12 Er1 C3 C4 123.5(15) . . . . ?
C10 Er1 C3 C4 84.6(5) . . . . ?
C13 Er1 C3 C4 168.8(5) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
Er1 C3 C4 C5 45.1(10) . . . . ?
C2 C3 C4 Er1 -44.4(10) . . . . ?
C7 Er1 C4 C5 -42.7(5) . . . . ?
C8 Er1 C4 C5 -74.1(6) . . . . ?
C1 Er1 C4 C5 -106.0(5) . . . . ?
C3 Er1 C4 C5 -148.1(8) . . . . ?
C6 Er1 C4 C5 -18.1(5) . . . . ?
C2 Er1 C4 C5 -130.2(6) . . . . ?
C11 Er1 C4 C5 70.3(6) . . . . ?
C12 Er1 C4 C5 49.9(8) . . . . ?
C10 Er1 C4 C5 102.2(5) . . . . ?
C13 Er1 C4 C5 145(2) . . . . ?
C7 Er1 C4 C3 105.4(5) . . . . ?
C8 Er1 C4 C3 74.1(5) . . . . ?
C1 Er1 C4 C3 42.2(5) . . . . ?
C6 Er1 C4 C3 130.0(6) . . . . ?
C2 Er1 C4 C3 17.9(5) . . . . ?
C5 Er1 C4 C3 148.1(8) . . . . ?
C11 Er1 C4 C3 -141.6(5) . . . . ?
C12 Er1 C4 C3 -161.9(5) . . . . ?
C10 Er1 C4 C3 -109.7(5) . . . . ?
C13 Er1 C4 C3 -66(2) . . . . ?
C3 C4 C5 C6 -1.0(18) . . . . ?
Er1 C4 C5 C6 44.0(10) . . . . ?
C3 C4 C5 Er1 -45.0(9) . . . . ?
C7 Er1 C5 C6 -18.7(5) . . . . ?
C8 Er1 C5 C6 -42.9(6) . . . . ?
C1 Er1 C5 C6 -74.7(6) . . . . ?
C3 Er1 C5 C6 -130.4(6) . . . . ?
C2 Er1 C5 C6 -106.2(6) . . . . ?
C4 Er1 C5 C6 -149.2(8) . . . . ?
C11 Er1 C5 C6 86.8(6) . . . . ?
C12 Er1 C5 C6 57.2(6) . . . . ?
C10 Er1 C5 C6 119.9(5) . . . . ?
C13 Er1 C5 C6 39.9(9) . . . . ?
C7 Er1 C5 C4 130.5(6) . . . . ?
C8 Er1 C5 C4 106.3(5) . . . . ?
C1 Er1 C5 C4 74.5(5) . . . . ?
C3 Er1 C5 C4 18.8(5) . . . . ?
C6 Er1 C5 C4 149.2(8) . . . . ?
C2 Er1 C5 C4 43.0(5) . . . . ?
C11 Er1 C5 C4 -123.9(5) . . . . ?
C12 Er1 C5 C4 -153.5(5) . . . . ?
C10 Er1 C5 C4 -90.9(5) . . . . ?
C13 Er1 C5 C4 -170.9(5) . . . . ?
C4 C5 C6 C7 0.3(18) . . . . ?
Er1 C5 C6 C7 44.3(10) . . . . ?
C4 C5 C6 Er1 -44.0(10) . . . . ?
C7 Er1 C6 C5 148.4(8) . . . . ?
C8 Er1 C6 C5 130.4(6) . . . . ?
C1 Er1 C6 C5 105.8(6) . . . . ?
C3 Er1 C6 C5 42.9(6) . . . . ?
C2 Er1 C6 C5 74.1(6) . . . . ?
C4 Er1 C6 C5 18.1(5) . . . . ?
C11 Er1 C6 C5 -102.3(5) . . . . ?
C12 Er1 C6 C5 -134.7(5) . . . . ?
C10 Er1 C6 C5 -77.6(6) . . . . ?
C13 Er1 C6 C5 -159.4(5) . . . . ?
C8 Er1 C6 C7 -18.1(5) . . . . ?
C1 Er1 C6 C7 -42.6(5) . . . . ?
C3 Er1 C6 C7 -105.6(5) . . . . ?
C2 Er1 C6 C7 -74.3(5) . . . . ?
C4 Er1 C6 C7 -130.3(6) . . . . ?
C5 Er1 C6 C7 -148.4(8) . . . . ?
C11 Er1 C6 C7 109.2(5) . . . . ?
C12 Er1 C6 C7 76.9(5) . . . . ?
C10 Er1 C6 C7 133.9(5) . . . . ?
C13 Er1 C6 C7 52.2(6) . . . . ?
C5 C6 C7 C8 0.5(18) . . . . ?
Er1 C6 C7 C8 45.1(10) . . . . ?
C5 C6 C7 Er1 -44.7(10) . . . . ?
C1 Er1 C7 C8 -18.5(5) . . . . ?
C3 Er1 C7 C8 -74.4(5) . . . . ?
C6 Er1 C7 C8 -149.2(8) . . . . ?
C2 Er1 C7 C8 -43.1(5) . . . . ?
C4 Er1 C7 C8 -106.3(5) . . . . ?
C5 Er1 C7 C8 -130.7(6) . . . . ?
C11 Er1 C7 C8 129.8(5) . . . . ?
C12 Er1 C7 C8 102.3(5) . . . . ?
C10 Er1 C7 C8 136.2(5) . . . . ?
C13 Er1 C7 C8 72.7(5) . . . . ?
C8 Er1 C7 C6 149.2(8) . . . . ?
C1 Er1 C7 C6 130.7(6) . . . . ?
C3 Er1 C7 C6 74.7(5) . . . . ?
C2 Er1 C7 C6 106.0(5) . . . . ?
C4 Er1 C7 C6 42.9(5) . . . . ?
C5 Er1 C7 C6 18.5(5) . . . . ?
C11 Er1 C7 C6 -81.0(5) . . . . ?
C12 Er1 C7 C6 -108.5(5) . . . . ?
C10 Er1 C7 C6 -74.6(6) . . . . ?
C13 Er1 C7 C6 -138.1(5) . . . . ?
C6 C7 C8 C1 -0.6(18) . . . . ?
Er1 C7 C8 C1 44.6(10) . . . . ?
C6 C7 C8 Er1 -45.2(10) . . . . ?
C2 C1 C8 C7 0.7(19) . . . . ?
Er1 C1 C8 C7 -44.5(10) . . . . ?
C2 C1 C8 Er1 45.3(11) . . . . ?
C1 Er1 C8 C7 148.8(8) . . . . ?
C3 Er1 C8 C7 105.8(5) . . . . ?
C6 Er1 C8 C7 18.3(5) . . . . ?
C2 Er1 C8 C7 130.2(6) . . . . ?
C4 Er1 C8 C7 74.2(5) . . . . ?
C5 Er1 C8 C7 42.7(5) . . . . ?
C11 Er1 C8 C7 -66.9(6) . . . . ?
C12 Er1 C8 C7 -82.1(5) . . . . ?
C10 Er1 C8 C7 -97.5(8) . . . . ?
C13 Er1 C8 C7 -110.4(5) . . . . ?
C7 Er1 C8 C1 -148.8(8) . . . . ?
C3 Er1 C8 C1 -43.0(6) . . . . ?
C6 Er1 C8 C1 -130.6(6) . . . . ?
C2 Er1 C8 C1 -18.7(5) . . . . ?
C4 Er1 C8 C1 -74.7(6) . . . . ?
C5 Er1 C8 C1 -106.2(6) . . . . ?
C11 Er1 C8 C1 144.3(5) . . . . ?
C12 Er1 C8 C1 129.1(5) . . . . ?
C10 Er1 C8 C1 113.7(8) . . . . ?
C13 Er1 C8 C1 100.7(6) . . . . ?
N1 B1 C9 C10 174.5(8) . . . . ?
C13 B1 C9 C10 -8.3(11) . . . . ?
Er1 B1 C9 C10 -62.0(7) . . . . ?
N1 B1 C9 Er1 -123.5(8) . . . . ?
C13 B1 C9 Er1 53.7(6) . . . . ?
C7 Er1 C9 C10 87.8(9) . . . . ?
C8 Er1 C9 C10 140.8(5) . . . . ?
C1 Er1 C9 C10 174.8(5) . . . . ?
C3 Er1 C9 C10 -118.5(5) . . . . ?
C6 Er1 C9 C10 -4.5(9) . . . . ?
C2 Er1 C9 C10 -152.3(5) . . . . ?
C4 Er1 C9 C10 -85.2(5) . . . . ?
C5 Er1 C9 C10 -52.1(7) . . . . ?
C11 Er1 C9 C10 28.5(5) . . . . ?
C12 Er1 C9 C10 63.2(5) . . . . ?
C13 Er1 C9 C10 96.4(6) . . . . ?
C7 Er1 C9 B1 -39.0(10) . . . . ?
C8 Er1 C9 B1 14.0(7) . . . . ?
C1 Er1 C9 B1 48.0(6) . . . . ?
C3 Er1 C9 B1 114.7(5) . . . . ?
C6 Er1 C9 B1 -131.3(7) . . . . ?
C2 Er1 C9 B1 80.9(5) . . . . ?
C4 Er1 C9 B1 148.0(5) . . . . ?
C5 Er1 C9 B1 -178.9(5) . . . . ?
C11 Er1 C9 B1 -98.3(5) . . . . ?
C12 Er1 C9 B1 -63.6(5) . . . . ?
C10 Er1 C9 B1 -126.8(7) . . . . ?
C13 Er1 C9 B1 -30.4(5) . . . . ?
B1 C9 C10 C11 5.9(12) . . . . ?
Er1 C9 C10 C11 -59.2(7) . . . . ?
B1 C9 C10 Er1 65.1(7) . . . . ?
C7 Er1 C10 C9 -142.3(5) . . . . ?
C8 Er1 C10 C9 -81.2(9) . . . . ?
C1 Er1 C10 C9 -8.8(8) . . . . ?
C3 Er1 C10 C9 72.5(6) . . . . ?
C6 Er1 C10 C9 177.7(5) . . . . ?
C2 Er1 C10 C9 36.9(7) . . . . ?
C4 Er1 C10 C9 107.6(5) . . . . ?
C5 Er1 C10 C9 142.7(5) . . . . ?
C11 Er1 C10 C9 -130.8(8) . . . . ?
C12 Er1 C10 C9 -99.7(6) . . . . ?
C13 Er1 C10 C9 -66.9(5) . . . . ?
C7 Er1 C10 C11 -11.5(7) . . . . ?
C8 Er1 C10 C11 49.6(9) . . . . ?
C1 Er1 C10 C11 122.0(6) . . . . ?
C3 Er1 C10 C11 -156.7(5) . . . . ?
C6 Er1 C10 C11 -51.5(6) . . . . ?
C2 Er1 C10 C11 167.6(5) . . . . ?
C4 Er1 C10 C11 -121.6(5) . . . . ?
C5 Er1 C10 C11 -86.5(5) . . . . ?
C12 Er1 C10 C11 31.1(5) . . . . ?
C13 Er1 C10 C11 63.9(5) . . . . ?
C9 C10 C11 C12 -2.2(12) . . . . ?
Er1 C10 C11 C12 -63.4(7) . . . . ?
C9 C10 C11 Er1 61.2(7) . . . . ?
C7 Er1 C11 C12 -61.8(5) . . . . ?
C8 Er1 C11 C12 -29.6(6) . . . . ?
C1 Er1 C11 C12 10.9(8) . . . . ?
C3 Er1 C11 C12 162.9(5) . . . . ?
C6 Er1 C11 C12 -95.4(5) . . . . ?
C2 Er1 C11 C12 95.7(10) . . . . ?
C4 Er1 C11 C12 -161.4(5) . . . . ?
C5 Er1 C11 C12 -129.1(5) . . . . ?
C10 Er1 C11 C12 125.7(7) . . . . ?
C13 Er1 C11 C12 27.1(4) . . . . ?
C7 Er1 C11 C10 172.5(5) . . . . ?
C8 Er1 C11 C10 -155.3(5) . . . . ?
C1 Er1 C11 C10 -114.8(7) . . . . ?
C3 Er1 C11 C10 37.2(7) . . . . ?
C6 Er1 C11 C10 138.9(5) . . . . ?
C2 Er1 C11 C10 -29.9(12) . . . . ?
C4 Er1 C11 C10 72.9(6) . . . . ?
C5 Er1 C11 C10 105.2(5) . . . . ?
C12 Er1 C11 C10 -125.7(7) . . . . ?
C13 Er1 C11 C10 -98.6(5) . . . . ?
C10 C11 C12 C13 1.9(12) . . . . ?
Er1 C11 C12 C13 -62.2(7) . . . . ?
C10 C11 C12 Er1 64.0(7) . . . . ?
C7 Er1 C12 C13 -104.1(5) . . . . ?
C8 Er1 C12 C13 -71.6(5) . . . . ?
C1 Er1 C12 C13 -42.5(6) . . . . ?
C3 Er1 C12 C13 57.5(17) . . . . ?
C6 Er1 C12 C13 -136.2(5) . . . . ?
C2 Er1 C12 C13 -14.3(7) . . . . ?
C4 Er1 C12 C13 165.4(5) . . . . ?
C5 Er1 C12 C13 -164.2(5) . . . . ?
C11 Er1 C12 C13 131.4(7) . . . . ?
C10 Er1 C12 C13 100.4(5) . . . . ?
C7 Er1 C12 C11 124.6(5) . . . . ?
C8 Er1 C12 C11 157.0(5) . . . . ?
C1 Er1 C12 C11 -173.9(5) . . . . ?
C3 Er1 C12 C11 -73.8(17) . . . . ?
C6 Er1 C12 C11 92.4(5) . . . . ?
C2 Er1 C12 C11 -145.7(5) . . . . ?
C4 Er1 C12 C11 34.0(8) . . . . ?
C5 Er1 C12 C11 64.4(6) . . . . ?
C10 Er1 C12 C11 -31.0(5) . . . . ?
C13 Er1 C12 C11 -131.4(7) . . . . ?
C11 C12 C13 B1 -5.2(12) . . . . ?
Er1 C12 C13 B1 -65.6(7) . . . . ?
C11 C12 C13 Er1 60.4(7) . . . . ?
N1 B1 C13 C12 -174.8(8) . . . . ?
C9 B1 C13 C12 8.0(11) . . . . ?
Er1 B1 C13 C12 62.0(7) . . . . ?
N1 B1 C13 Er1 123.1(8) . . . . ?
C9 B1 C13 Er1 -54.0(6) . . . . ?
C7 Er1 C13 C12 80.1(5) . . . . ?
C8 Er1 C13 C12 111.1(5) . . . . ?
C1 Er1 C13 C12 143.8(5) . . . . ?
C3 Er1 C13 C12 -165.4(5) . . . . ?
C6 Er1 C13 C12 54.1(6) . . . . ?
C2 Er1 C13 C12 171.1(5) . . . . ?
C4 Er1 C13 C12 -108(2) . . . . ?
C5 Er1 C13 C12 29.3(9) . . . . ?
C11 Er1 C13 C12 -28.4(5) . . . . ?
C10 Er1 C13 C12 -62.9(5) . . . . ?
C7 Er1 C13 B1 -152.6(5) . . . . ?
C8 Er1 C13 B1 -121.7(5) . . . . ?
C1 Er1 C13 B1 -89.0(5) . . . . ?
C3 Er1 C13 B1 -38.1(7) . . . . ?
C6 Er1 C13 B1 -178.7(5) . . . . ?
C2 Er1 C13 B1 -61.7(6) . . . . ?
C4 Er1 C13 B1 19(2) . . . . ?
C5 Er1 C13 B1 156.6(6) . . . . ?
C11 Er1 C13 B1 98.9(5) . . . . ?
C12 Er1 C13 B1 127.3(7) . . . . ?
C10 Er1 C13 B1 64.4(5) . . . . ?
B1 N1 C14 C15 94.6(12) . . . . ?
C16 N1 C14 C15 -90.4(12) . . . . ?
B1 N1 C16 C17 90.7(11) . . . . ?
C14 N1 C16 C17 -84.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.588
_refine_diff_density_min         -3.892
_refine_diff_density_rms         0.222
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12569
_database_code_depnum_ccdc_archive 'CCDC 1416022'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H14 B Dy'
_chemical_formula_weight         343.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.484(7)
_cell_length_b                   8.335(5)
_cell_length_c                   12.088(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.697(11)
_cell_angle_gamma                90.00
_cell_volume                     1136.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    471
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      23.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    6.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3550
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2473
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2473
_reflns_number_gt                1597
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0073(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2472
_refine_ls_number_parameters     138
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.22422(7) 0.19732(9) 0.79144(9) 0.0215(4) Uani 1 1 d . . .
B1 B 0.457(2) 0.262(4) 0.897(3) 0.036(6) Uani 1 1 d . . .
H1A H 0.5044 0.1870 0.9448 0.043 Uiso 1 1 calc R . .
C1 C 0.3775(18) 0.390(3) 0.9343(18) 0.026(5) Uani 1 1 d . . .
H1 H 0.3774 0.4015 1.0124 0.032 Uiso 1 1 calc R . .
C2 C 0.3044(18) 0.491(3) 0.8583(17) 0.024(5) Uani 1 1 d . . .
H2 H 0.2551 0.5664 0.8860 0.029 Uiso 1 1 calc R . .
C3 C 0.3028(19) 0.482(3) 0.746(2) 0.032(5) Uani 1 1 d . . .
H3 H 0.2508 0.5512 0.6974 0.038 Uiso 1 1 calc R . .
C4 C 0.3764(18) 0.374(3) 0.6977(18) 0.024(4) Uani 1 1 d U . .
H4 H 0.3746 0.3717 0.6188 0.028 Uiso 1 1 calc R . .
C5 C 0.450(2) 0.272(3) 0.769(2) 0.035(6) Uani 1 1 d . . .
H5 H 0.4996 0.2032 0.7362 0.042 Uiso 1 1 calc R . .
C6 C 0.239(2) -0.066(3) 0.698(2) 0.032(5) Uani 1 1 d . . .
H6 H 0.2919 -0.1143 0.6558 0.039 Uiso 1 1 calc R . .
C7 C 0.144(2) 0.023(3) 0.6264(17) 0.033(6) Uani 1 1 d . . .
H7 H 0.1493 0.0183 0.5489 0.040 Uiso 1 1 calc R . .
C8 C 0.051(2) 0.111(3) 0.645(2) 0.035(6) Uani 1 1 d . . .
H8 H 0.0046 0.1523 0.5780 0.042 Uiso 1 1 calc R . .
C9 C 0.0028(19) 0.158(2) 0.747(3) 0.035(5) Uani 1 1 d . . .
H9 H -0.0645 0.2257 0.7303 0.042 Uiso 1 1 calc R . .
C10 C 0.0343(17) 0.125(3) 0.8589(19) 0.024(4) Uani 1 1 d . . .
H10 H -0.0186 0.1727 0.9010 0.029 Uiso 1 1 calc R . .
C11 C 0.1238(19) 0.039(3) 0.9280(16) 0.025(5) Uani 1 1 d . . .
H11 H 0.1161 0.0428 1.0048 0.030 Uiso 1 1 calc R . .
C12 C 0.2220(17) -0.051(2) 0.9121(16) 0.019(4) Uani 1 1 d U . .
H12 H 0.2675 -0.0900 0.9804 0.022 Uiso 1 1 calc R . .
C13 C 0.2695(19) -0.097(2) 0.812(2) 0.036(6) Uani 1 1 d . . .
H13 H 0.3374 -0.1637 0.8302 0.043 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C6 2.49(2) . ?
Dy1 C7 2.50(2) . ?
Dy1 C13 2.51(2) . ?
Dy1 C8 2.51(2) . ?
Dy1 C9 2.52(2) . ?
Dy1 C12 2.532(19) . ?
Dy1 C10 2.539(19) . ?
Dy1 C11 2.549(19) . ?
Dy1 C3 2.63(2) . ?
Dy1 C2 2.68(2) . ?
Dy1 C4 2.69(2) . ?
Dy1 C5 2.73(2) . ?
B1 C5 1.53(3) . ?
B1 C1 1.53(4) . ?
B1 H1A 0.9500 . ?
C1 C2 1.40(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.44(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C13 1.39(3) . ?
C6 C7 1.46(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.49(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.47(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Dy1 C7 33.9(8) . . ?
C6 Dy1 C13 32.3(8) . . ?
C7 Dy1 C13 63.3(8) . . ?
C6 Dy1 C8 62.5(8) . . ?
C7 Dy1 C8 31.4(8) . . ?
C13 Dy1 C8 85.0(9) . . ?
C6 Dy1 C9 86.5(7) . . ?
C7 Dy1 C9 63.1(8) . . ?
C13 Dy1 C9 94.3(7) . . ?
C8 Dy1 C9 34.4(9) . . ?
C6 Dy1 C12 63.4(7) . . ?
C7 Dy1 C12 86.8(7) . . ?
C13 Dy1 C12 33.8(7) . . ?
C8 Dy1 C12 94.5(7) . . ?
C9 Dy1 C12 84.1(7) . . ?
C6 Dy1 C10 94.1(7) . . ?
C7 Dy1 C10 84.7(7) . . ?
C13 Dy1 C10 84.8(7) . . ?
C8 Dy1 C10 62.6(7) . . ?
C9 Dy1 C10 31.2(8) . . ?
C12 Dy1 C10 61.3(7) . . ?
C6 Dy1 C11 85.2(7) . . ?
C7 Dy1 C11 94.2(6) . . ?
C13 Dy1 C11 62.6(7) . . ?
C8 Dy1 C11 84.9(7) . . ?
C9 Dy1 C11 60.7(8) . . ?
C12 Dy1 C11 31.9(6) . . ?
C10 Dy1 C11 31.8(7) . . ?
C6 Dy1 C3 130.2(7) . . ?
C7 Dy1 C3 116.6(7) . . ?
C13 Dy1 C3 146.0(6) . . ?
C8 Dy1 C3 111.8(8) . . ?
C9 Dy1 C3 116.4(7) . . ?
C12 Dy1 C3 153.6(7) . . ?
C10 Dy1 C3 129.0(7) . . ?
C11 Dy1 C3 144.6(6) . . ?
C6 Dy1 C2 153.1(6) . . ?
C7 Dy1 C2 145.5(7) . . ?
C13 Dy1 C2 143.8(8) . . ?
C8 Dy1 C2 131.0(7) . . ?
C9 Dy1 C2 117.4(6) . . ?
C12 Dy1 C2 127.6(6) . . ?
C10 Dy1 C2 112.8(6) . . ?
C11 Dy1 C2 116.6(6) . . ?
C3 Dy1 C2 29.5(5) . . ?
C6 Dy1 C4 100.7(7) . . ?
C7 Dy1 C4 98.8(6) . . ?
C13 Dy1 C4 115.9(6) . . ?
C8 Dy1 C4 110.7(7) . . ?
C9 Dy1 C4 133.7(8) . . ?
C12 Dy1 C4 139.9(6) . . ?
C10 Dy1 C4 158.4(7) . . ?
C11 Dy1 C4 164.3(7) . . ?
C3 Dy1 C4 31.3(6) . . ?
C2 Dy1 C4 54.2(6) . . ?
C6 Dy1 C5 90.6(7) . . ?
C7 Dy1 C5 105.6(7) . . ?
C13 Dy1 C5 92.9(7) . . ?
C8 Dy1 C5 129.9(7) . . ?
C9 Dy1 C5 161.5(8) . . ?
C12 Dy1 C5 110.9(7) . . ?
C10 Dy1 C5 167.2(7) . . ?
C11 Dy1 C5 137.3(7) . . ?
C3 Dy1 C5 53.4(7) . . ?
C2 Dy1 C5 62.7(7) . . ?
C4 Dy1 C5 29.4(7) . . ?
C5 B1 C1 109(2) . . ?
C5 B1 Dy1 71.5(14) . . ?
C1 B1 Dy1 72.1(11) . . ?
C5 B1 H1A 125.3 . . ?
C1 B1 H1A 125.3 . . ?
Dy1 B1 H1A 122.8 . . ?
C2 C1 B1 123(2) . . ?
C2 C1 Dy1 72.7(13) . . ?
B1 C1 Dy1 75.8(12) . . ?
C2 C1 H1 118.6 . . ?
B1 C1 H1 118.6 . . ?
Dy1 C1 H1 124.5 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 Dy1 73.2(16) . . ?
C1 C2 Dy1 77.4(13) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
Dy1 C2 H2 121.2 . . ?
C2 C3 C4 123(2) . . ?
C2 C3 Dy1 77.3(16) . . ?
C4 C3 Dy1 76.5(13) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
Dy1 C3 H3 118.3 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 Dy1 76.7(13) . . ?
C3 C4 Dy1 72.2(12) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
Dy1 C4 H4 121.3 . . ?
C4 C5 B1 126(2) . . ?
C4 C5 Dy1 73.8(13) . . ?
B1 C5 Dy1 76.4(13) . . ?
C4 C5 H5 117.3 . . ?
B1 C5 H5 117.2 . . ?
Dy1 C5 H5 124.1 . . ?
C13 C6 C7 135.0(19) . . ?
C13 C6 Dy1 74.6(12) . . ?
C7 C6 Dy1 73.4(12) . . ?
C13 C6 H6 112.5 . . ?
C7 C6 H6 112.5 . . ?
Dy1 C6 H6 136.0 . . ?
C8 C7 C6 134.6(19) . . ?
C8 C7 Dy1 74.7(13) . . ?
C6 C7 Dy1 72.6(12) . . ?
C8 C7 H7 112.7 . . ?
C6 C7 H7 112.7 . . ?
Dy1 C7 H7 136.8 . . ?
C7 C8 C9 135(2) . . ?
C7 C8 Dy1 73.9(13) . . ?
C9 C8 Dy1 73.2(13) . . ?
C7 C8 H8 112.5 . . ?
C9 C8 H8 112.5 . . ?
Dy1 C8 H8 137.8 . . ?
C10 C9 C8 134(2) . . ?
C10 C9 Dy1 75.1(13) . . ?
C8 C9 Dy1 72.4(12) . . ?
C10 C9 H9 112.9 . . ?
C8 C9 H9 112.9 . . ?
Dy1 C9 H9 135.8 . . ?
C9 C10 C11 137(2) . . ?
C9 C10 Dy1 73.7(12) . . ?
C11 C10 Dy1 74.5(11) . . ?
C9 C10 H10 111.6 . . ?
C11 C10 H10 111.6 . . ?
Dy1 C10 H10 138.1 . . ?
C12 C11 C10 135.8(19) . . ?
C12 C11 Dy1 73.4(11) . . ?
C10 C11 Dy1 73.7(11) . . ?
C12 C11 H11 112.1 . . ?
C10 C11 H11 112.1 . . ?
Dy1 C11 H11 138.8 . . ?
C11 C12 C13 133.5(19) . . ?
C11 C12 Dy1 74.7(11) . . ?
C13 C12 Dy1 72.2(10) . . ?
C11 C12 H12 113.3 . . ?
C13 C12 H12 113.3 . . ?
Dy1 C12 H12 136.0 . . ?
C6 C13 C12 135.1(19) . . ?
C6 C13 Dy1 73.1(13) . . ?
C12 C13 Dy1 74.0(11) . . ?
C6 C13 H13 112.4 . . ?
C12 C13 H13 112.4 . . ?
Dy1 C13 H13 137.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Dy1 B1 C5 68.6(19) . . . . ?
C7 Dy1 B1 C5 45(2) . . . . ?
C13 Dy1 B1 C5 97.5(18) . . . . ?
C8 Dy1 B1 C5 26(4) . . . . ?
C9 Dy1 B1 C5 -160(2) . . . . ?
C12 Dy1 B1 C5 131.2(17) . . . . ?
C10 Dy1 B1 C5 178.9(14) . . . . ?
C11 Dy1 B1 C5 158.0(16) . . . . ?
C3 Dy1 B1 C5 -59.6(17) . . . . ?
C2 Dy1 B1 C5 -91.8(19) . . . . ?
C4 Dy1 B1 C5 -25.2(15) . . . . ?
C6 Dy1 B1 C1 -172.8(14) . . . . ?
C7 Dy1 B1 C1 163.7(12) . . . . ?
C13 Dy1 B1 C1 -144.0(16) . . . . ?
C8 Dy1 B1 C1 145(2) . . . . ?
C9 Dy1 B1 C1 -42(4) . . . . ?
C12 Dy1 B1 C1 -110.2(15) . . . . ?
C10 Dy1 B1 C1 -62.6(19) . . . . ?
C11 Dy1 B1 C1 -83.5(15) . . . . ?
C3 Dy1 B1 C1 58.9(14) . . . . ?
C2 Dy1 B1 C1 26.7(12) . . . . ?
C4 Dy1 B1 C1 93.3(15) . . . . ?
C5 Dy1 B1 C1 119(3) . . . . ?
C5 B1 C1 C2 4(3) . . . . ?
Dy1 B1 C1 C2 -58(2) . . . . ?
C5 B1 C1 Dy1 62.0(18) . . . . ?
C6 Dy1 C1 C2 141.5(12) . . . . ?
C7 Dy1 C1 C2 93(2) . . . . ?
C13 Dy1 C1 C2 171.8(11) . . . . ?
C8 Dy1 C1 C2 -14(3) . . . . ?
C9 Dy1 C1 C2 -62.8(15) . . . . ?
C12 Dy1 C1 C2 -155.5(11) . . . . ?
C10 Dy1 C1 C2 -92.3(12) . . . . ?
C11 Dy1 C1 C2 -123.0(12) . . . . ?
C3 Dy1 C1 C2 28.8(11) . . . . ?
C4 Dy1 C1 C2 63.6(11) . . . . ?
C5 Dy1 C1 C2 96.5(13) . . . . ?
C6 Dy1 C1 B1 9.9(19) . . . . ?
C7 Dy1 C1 B1 -38(3) . . . . ?
C13 Dy1 C1 B1 40.2(17) . . . . ?
C8 Dy1 C1 B1 -145(2) . . . . ?
C9 Dy1 C1 B1 165.6(16) . . . . ?
C12 Dy1 C1 B1 72.9(16) . . . . ?
C10 Dy1 C1 B1 136.1(16) . . . . ?
C11 Dy1 C1 B1 105.4(16) . . . . ?
C3 Dy1 C1 B1 -102.8(17) . . . . ?
C2 Dy1 C1 B1 -132(2) . . . . ?
C4 Dy1 C1 B1 -67.9(16) . . . . ?
C5 Dy1 C1 B1 -35.1(16) . . . . ?
B1 C1 C2 C3 -2(4) . . . . ?
Dy1 C1 C2 C3 -61(2) . . . . ?
B1 C1 C2 Dy1 60(2) . . . . ?
C6 Dy1 C2 C3 54(2) . . . . ?
C7 Dy1 C2 C3 -14(2) . . . . ?
C13 Dy1 C2 C3 115.9(16) . . . . ?
C8 Dy1 C2 C3 -57.3(17) . . . . ?
C9 Dy1 C2 C3 -95.9(16) . . . . ?
C12 Dy1 C2 C3 159.5(13) . . . . ?
C10 Dy1 C2 C3 -130.1(14) . . . . ?
C11 Dy1 C2 C3 -165.0(13) . . . . ?
C4 Dy1 C2 C3 30.0(13) . . . . ?
C5 Dy1 C2 C3 63.2(15) . . . . ?
C6 Dy1 C2 C1 -75(2) . . . . ?
C7 Dy1 C2 C1 -142.9(15) . . . . ?
C13 Dy1 C2 C1 -12.8(17) . . . . ?
C8 Dy1 C2 C1 174.1(12) . . . . ?
C9 Dy1 C2 C1 135.5(13) . . . . ?
C12 Dy1 C2 C1 30.8(14) . . . . ?
C10 Dy1 C2 C1 101.3(13) . . . . ?
C11 Dy1 C2 C1 66.4(14) . . . . ?
C3 Dy1 C2 C1 -129(2) . . . . ?
C4 Dy1 C2 C1 -98.7(12) . . . . ?
C5 Dy1 C2 C1 -65.4(12) . . . . ?
C1 C2 C3 C4 -1(4) . . . . ?
Dy1 C2 C3 C4 -65(2) . . . . ?
C1 C2 C3 Dy1 63(2) . . . . ?
C6 Dy1 C3 C2 -151.3(14) . . . . ?
C7 Dy1 C3 C2 171.0(14) . . . . ?
C13 Dy1 C3 C2 -108.0(17) . . . . ?
C8 Dy1 C3 C2 136.9(14) . . . . ?
C9 Dy1 C3 C2 99.4(16) . . . . ?
C12 Dy1 C3 C2 -39(2) . . . . ?
C10 Dy1 C3 C2 65.2(17) . . . . ?
C11 Dy1 C3 C2 24(2) . . . . ?
C4 Dy1 C3 C2 -129(2) . . . . ?
C5 Dy1 C3 C2 -98.8(16) . . . . ?
C6 Dy1 C3 C4 -22.7(17) . . . . ?
C7 Dy1 C3 C4 -60.3(15) . . . . ?
C13 Dy1 C3 C4 21(2) . . . . ?
C8 Dy1 C3 C4 -94.5(14) . . . . ?
C9 Dy1 C3 C4 -131.9(14) . . . . ?
C12 Dy1 C3 C4 89.9(17) . . . . ?
C10 Dy1 C3 C4 -166.1(12) . . . . ?
C11 Dy1 C3 C4 152.3(13) . . . . ?
C2 Dy1 C3 C4 129(2) . . . . ?
C5 Dy1 C3 C4 29.8(12) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
Dy1 C3 C4 C5 -63.7(19) . . . . ?
C2 C3 C4 Dy1 65(2) . . . . ?
C6 Dy1 C4 C5 -71.8(15) . . . . ?
C7 Dy1 C4 C5 -106.2(15) . . . . ?
C13 Dy1 C4 C5 -41.7(16) . . . . ?
C8 Dy1 C4 C5 -136.4(14) . . . . ?
C9 Dy1 C4 C5 -167.2(13) . . . . ?
C12 Dy1 C4 C5 -10.8(18) . . . . ?
C10 Dy1 C4 C5 156.0(18) . . . . ?
C11 Dy1 C4 C5 39(3) . . . . ?
C3 Dy1 C4 C5 126(2) . . . . ?
C2 Dy1 C4 C5 97.3(15) . . . . ?
C6 Dy1 C4 C3 162.5(14) . . . . ?
C7 Dy1 C4 C3 128.1(14) . . . . ?
C13 Dy1 C4 C3 -167.3(14) . . . . ?
C8 Dy1 C4 C3 98.0(14) . . . . ?
C9 Dy1 C4 C3 67.2(17) . . . . ?
C12 Dy1 C4 C3 -136.4(13) . . . . ?
C10 Dy1 C4 C3 30(3) . . . . ?
C11 Dy1 C4 C3 -87(3) . . . . ?
C2 Dy1 C4 C3 -28.3(13) . . . . ?
C5 Dy1 C4 C3 -126(2) . . . . ?
C3 C4 C5 B1 2(4) . . . . ?
Dy1 C4 C5 B1 -59(3) . . . . ?
C3 C4 C5 Dy1 61.3(18) . . . . ?
C1 B1 C5 C4 -4(4) . . . . ?
Dy1 B1 C5 C4 58(3) . . . . ?
C1 B1 C5 Dy1 -62.5(17) . . . . ?
C6 Dy1 C5 C4 111.0(14) . . . . ?
C7 Dy1 C5 C4 80.1(15) . . . . ?
C13 Dy1 C5 C4 143.2(14) . . . . ?
C8 Dy1 C5 C4 57.2(17) . . . . ?
C9 Dy1 C5 C4 30(3) . . . . ?
C12 Dy1 C5 C4 172.6(13) . . . . ?
C10 Dy1 C5 C4 -137(3) . . . . ?
C11 Dy1 C5 C4 -165.5(12) . . . . ?
C3 Dy1 C5 C4 -31.7(13) . . . . ?
C2 Dy1 C5 C4 -64.9(14) . . . . ?
C6 Dy1 C5 B1 -115.2(18) . . . . ?
C7 Dy1 C5 B1 -146.1(18) . . . . ?
C13 Dy1 C5 B1 -83.0(18) . . . . ?
C8 Dy1 C5 B1 -168.9(17) . . . . ?
C9 Dy1 C5 B1 164(2) . . . . ?
C12 Dy1 C5 B1 -53.6(19) . . . . ?
C10 Dy1 C5 B1 -4(4) . . . . ?
C11 Dy1 C5 B1 -32(2) . . . . ?
C3 Dy1 C5 B1 102.1(19) . . . . ?
C2 Dy1 C5 B1 68.9(17) . . . . ?
C4 Dy1 C5 B1 134(3) . . . . ?
C7 Dy1 C6 C13 -147.9(19) . . . . ?
C8 Dy1 C6 C13 -129.8(15) . . . . ?
C9 Dy1 C6 C13 -103.9(13) . . . . ?
C12 Dy1 C6 C13 -18.7(11) . . . . ?
C10 Dy1 C6 C13 -73.6(13) . . . . ?
C11 Dy1 C6 C13 -43.0(13) . . . . ?
C3 Dy1 C6 C13 134.0(13) . . . . ?
C2 Dy1 C6 C13 102.6(18) . . . . ?
C4 Dy1 C6 C13 122.3(13) . . . . ?
C5 Dy1 C6 C13 94.5(13) . . . . ?
C13 Dy1 C6 C7 147.9(19) . . . . ?
C8 Dy1 C6 C7 18.1(11) . . . . ?
C9 Dy1 C6 C7 44.0(13) . . . . ?
C12 Dy1 C6 C7 129.2(14) . . . . ?
C10 Dy1 C6 C7 74.3(12) . . . . ?
C11 Dy1 C6 C7 104.8(12) . . . . ?
C3 Dy1 C6 C7 -78.1(14) . . . . ?
C2 Dy1 C6 C7 -109.5(17) . . . . ?
C4 Dy1 C6 C7 -89.8(12) . . . . ?
C5 Dy1 C6 C7 -117.7(12) . . . . ?
C13 C6 C7 C8 1(5) . . . . ?
Dy1 C6 C7 C8 -46(3) . . . . ?
C13 C6 C7 Dy1 46(3) . . . . ?
C6 Dy1 C7 C8 148(2) . . . . ?
C13 Dy1 C7 C8 129.5(15) . . . . ?
C9 Dy1 C7 C8 19.1(13) . . . . ?
C12 Dy1 C7 C8 104.1(14) . . . . ?
C10 Dy1 C7 C8 42.7(15) . . . . ?
C11 Dy1 C7 C8 73.1(14) . . . . ?
C3 Dy1 C7 C8 -88.6(14) . . . . ?
C2 Dy1 C7 C8 -80.8(17) . . . . ?
C4 Dy1 C7 C8 -115.8(14) . . . . ?
C5 Dy1 C7 C8 -145.1(14) . . . . ?
C13 Dy1 C7 C6 -18.5(11) . . . . ?
C8 Dy1 C7 C6 -148(2) . . . . ?
C9 Dy1 C7 C6 -129.0(14) . . . . ?
C12 Dy1 C7 C6 -43.9(13) . . . . ?
C10 Dy1 C7 C6 -105.4(13) . . . . ?
C11 Dy1 C7 C6 -75.0(12) . . . . ?
C3 Dy1 C7 C6 123.3(12) . . . . ?
C2 Dy1 C7 C6 131.1(14) . . . . ?
C4 Dy1 C7 C6 96.1(12) . . . . ?
C5 Dy1 C7 C6 66.8(13) . . . . ?
C6 C7 C8 C9 1(5) . . . . ?
Dy1 C7 C8 C9 -44(3) . . . . ?
C6 C7 C8 Dy1 45(3) . . . . ?
C6 Dy1 C8 C7 -19.4(13) . . . . ?
C13 Dy1 C8 C7 -43.8(14) . . . . ?
C9 Dy1 C8 C7 -149(2) . . . . ?
C12 Dy1 C8 C7 -76.2(14) . . . . ?
C10 Dy1 C8 C7 -130.5(17) . . . . ?
C11 Dy1 C8 C7 -106.6(14) . . . . ?
C3 Dy1 C8 C7 105.7(14) . . . . ?
C2 Dy1 C8 C7 132.2(13) . . . . ?
C4 Dy1 C8 C7 72.1(15) . . . . ?
C5 Dy1 C8 C7 45.9(17) . . . . ?
C6 Dy1 C8 C9 129.5(15) . . . . ?
C7 Dy1 C8 C9 149(2) . . . . ?
C13 Dy1 C8 C9 105.2(13) . . . . ?
C12 Dy1 C8 C9 72.7(13) . . . . ?
C10 Dy1 C8 C9 18.4(11) . . . . ?
C11 Dy1 C8 C9 42.3(13) . . . . ?
C3 Dy1 C8 C9 -105.4(12) . . . . ?
C2 Dy1 C8 C9 -78.9(14) . . . . ?
C4 Dy1 C8 C9 -139.0(12) . . . . ?
C5 Dy1 C8 C9 -165.2(12) . . . . ?
C7 C8 C9 C10 -2(4) . . . . ?
Dy1 C8 C9 C10 -47(2) . . . . ?
C7 C8 C9 Dy1 45(3) . . . . ?
C6 Dy1 C9 C10 103.8(14) . . . . ?
C7 Dy1 C9 C10 129.6(15) . . . . ?
C13 Dy1 C9 C10 72.5(14) . . . . ?
C8 Dy1 C9 C10 147.1(18) . . . . ?
C12 Dy1 C9 C10 40.2(13) . . . . ?
C11 Dy1 C9 C10 17.4(13) . . . . ?
C3 Dy1 C9 C10 -122.5(13) . . . . ?
C2 Dy1 C9 C10 -89.3(13) . . . . ?
C4 Dy1 C9 C10 -154.7(13) . . . . ?
C5 Dy1 C9 C10 -175(2) . . . . ?
C6 Dy1 C9 C8 -43.3(14) . . . . ?
C7 Dy1 C9 C8 -17.5(13) . . . . ?
C13 Dy1 C9 C8 -74.6(14) . . . . ?
C12 Dy1 C9 C8 -106.9(13) . . . . ?
C10 Dy1 C9 C8 -147.1(18) . . . . ?
C11 Dy1 C9 C8 -129.7(15) . . . . ?
C3 Dy1 C9 C8 90.4(14) . . . . ?
C2 Dy1 C9 C8 123.5(13) . . . . ?
C4 Dy1 C9 C8 58.1(16) . . . . ?
C5 Dy1 C9 C8 38(3) . . . . ?
C8 C9 C10 C11 2(4) . . . . ?
Dy1 C9 C10 C11 -44(3) . . . . ?
C8 C9 C10 Dy1 46(2) . . . . ?
C6 Dy1 C10 C9 -76.3(14) . . . . ?
C7 Dy1 C10 C9 -43.7(14) . . . . ?
C13 Dy1 C10 C9 -107.3(14) . . . . ?
C8 Dy1 C10 C9 -20.2(12) . . . . ?
C12 Dy1 C10 C9 -132.9(15) . . . . ?
C11 Dy1 C10 C9 -150(2) . . . . ?
C3 Dy1 C10 C9 76.5(15) . . . . ?
C2 Dy1 C10 C9 105.5(13) . . . . ?
C4 Dy1 C10 C9 57(2) . . . . ?
C5 Dy1 C10 C9 172(3) . . . . ?
C6 Dy1 C10 C11 74.1(14) . . . . ?
C7 Dy1 C10 C11 106.7(13) . . . . ?
C13 Dy1 C10 C11 43.1(13) . . . . ?
C8 Dy1 C10 C11 130.2(16) . . . . ?
C9 Dy1 C10 C11 150(2) . . . . ?
C12 Dy1 C10 C11 17.5(12) . . . . ?
C3 Dy1 C10 C11 -133.1(13) . . . . ?
C2 Dy1 C10 C11 -104.1(13) . . . . ?
C4 Dy1 C10 C11 -152.8(16) . . . . ?
C5 Dy1 C10 C11 -37(4) . . . . ?
C9 C10 C11 C12 1(5) . . . . ?
Dy1 C10 C11 C12 -43(2) . . . . ?
C9 C10 C11 Dy1 44(3) . . . . ?
C6 Dy1 C11 C12 44.3(13) . . . . ?
C7 Dy1 C11 C12 77.1(12) . . . . ?
C13 Dy1 C11 C12 20.1(12) . . . . ?
C8 Dy1 C11 C12 107.1(13) . . . . ?
C9 Dy1 C11 C12 133.0(14) . . . . ?
C10 Dy1 C11 C12 150.0(19) . . . . ?
C3 Dy1 C11 C12 -131.8(14) . . . . ?
C2 Dy1 C11 C12 -119.1(11) . . . . ?
C4 Dy1 C11 C12 -68(3) . . . . ?
C5 Dy1 C11 C12 -41.4(16) . . . . ?
C6 Dy1 C11 C10 -105.7(14) . . . . ?
C7 Dy1 C11 C10 -73.0(14) . . . . ?
C13 Dy1 C11 C10 -130.0(15) . . . . ?
C8 Dy1 C11 C10 -42.9(14) . . . . ?
C9 Dy1 C11 C10 -17.1(13) . . . . ?
C12 Dy1 C11 C10 -150.0(19) . . . . ?
C3 Dy1 C11 C10 78.1(18) . . . . ?
C2 Dy1 C11 C10 90.9(14) . . . . ?
C4 Dy1 C11 C10 141(2) . . . . ?
C5 Dy1 C11 C10 168.6(12) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
Dy1 C11 C12 C13 -46(2) . . . . ?
C10 C11 C12 Dy1 43(2) . . . . ?
C6 Dy1 C12 C11 -128.9(14) . . . . ?
C7 Dy1 C12 C11 -103.2(12) . . . . ?
C13 Dy1 C12 C11 -146.8(19) . . . . ?
C8 Dy1 C12 C11 -72.7(13) . . . . ?
C9 Dy1 C12 C11 -39.9(13) . . . . ?
C10 Dy1 C12 C11 -17.5(12) . . . . ?
C3 Dy1 C12 C11 103.3(16) . . . . ?
C2 Dy1 C12 C11 80.4(13) . . . . ?
C4 Dy1 C12 C11 157.0(12) . . . . ?
C5 Dy1 C12 C11 151.4(12) . . . . ?
C6 Dy1 C12 C13 17.9(12) . . . . ?
C7 Dy1 C12 C13 43.6(13) . . . . ?
C8 Dy1 C12 C13 74.0(14) . . . . ?
C9 Dy1 C12 C13 106.9(14) . . . . ?
C10 Dy1 C12 C13 129.3(14) . . . . ?
C11 Dy1 C12 C13 146.8(19) . . . . ?
C3 Dy1 C12 C13 -110.0(16) . . . . ?
C2 Dy1 C12 C13 -132.9(13) . . . . ?
C4 Dy1 C12 C13 -56.3(16) . . . . ?
C5 Dy1 C12 C13 -61.9(14) . . . . ?
C7 C6 C13 C12 -2(5) . . . . ?
Dy1 C6 C13 C12 44(2) . . . . ?
C7 C6 C13 Dy1 -46(3) . . . . ?
C11 C12 C13 C6 3(4) . . . . ?
Dy1 C12 C13 C6 -44(2) . . . . ?
C11 C12 C13 Dy1 47(2) . . . . ?
C7 Dy1 C13 C6 19.4(12) . . . . ?
C8 Dy1 C13 C6 43.2(13) . . . . ?
C9 Dy1 C13 C6 76.4(14) . . . . ?
C12 Dy1 C13 C6 149.0(19) . . . . ?
C10 Dy1 C13 C6 106.1(13) . . . . ?
C11 Dy1 C13 C6 130.0(15) . . . . ?
C3 Dy1 C13 C6 -79(2) . . . . ?
C2 Dy1 C13 C6 -131.6(14) . . . . ?
C4 Dy1 C13 C6 -67.5(14) . . . . ?
C5 Dy1 C13 C6 -86.6(13) . . . . ?
C6 Dy1 C13 C12 -149.0(19) . . . . ?
C7 Dy1 C13 C12 -129.6(14) . . . . ?
C8 Dy1 C13 C12 -105.8(13) . . . . ?
C9 Dy1 C13 C12 -72.7(14) . . . . ?
C10 Dy1 C13 C12 -43.0(12) . . . . ?
C11 Dy1 C13 C12 -19.0(11) . . . . ?
C3 Dy1 C13 C12 131.7(13) . . . . ?
C2 Dy1 C13 C12 79.4(15) . . . . ?
C4 Dy1 C13 C12 143.5(11) . . . . ?
C5 Dy1 C13 C12 124.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.870
_refine_diff_density_min         -3.452
_refine_diff_density_rms         0.553
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12337
_database_code_depnum_ccdc_archive 'CCDC 1416023'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 B Dy'
_chemical_formula_weight         357.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4412(12)
_cell_length_b                   8.8630(8)
_cell_length_c                   11.6155(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9890(10)
_cell_angle_gamma                90.00
_cell_volume                     1268.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7388
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      30.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    5.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2336
_exptl_absorpt_correction_T_max  0.3589
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12178
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         30.55
_reflns_number_total             3874
_reflns_number_gt                3528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.6841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3874
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0393
_refine_ls_wR_factor_gt          0.0383
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.281581(7) 0.048060(10) 0.619545(7) 0.01861(3) Uani 1 1 d . . .
B1 B 0.17113(19) -0.2169(3) 0.5378(2) 0.0225(4) Uani 1 1 d . . .
C1 C 0.14941(18) -0.0926(3) 0.44707(17) 0.0253(4) Uani 1 1 d . . .
H1 H 0.0772 -0.0579 0.4253 0.030 Uiso 1 1 calc R . .
C2 C 0.2334(2) -0.0282(3) 0.39490(17) 0.0292(5) Uani 1 1 d . . .
H2 H 0.2162 0.0453 0.3357 0.035 Uiso 1 1 calc R . .
C3 C 0.3421(2) -0.0691(3) 0.42755(19) 0.0288(5) Uani 1 1 d . . .
H3 H 0.3972 -0.0220 0.3912 0.035 Uiso 1 1 calc R . .
C4 C 0.37050(17) -0.1793(2) 0.51360(18) 0.0254(4) Uani 1 1 d . . .
H4 H 0.4446 -0.2065 0.5336 0.031 Uiso 1 1 calc R . .
C5 C 0.29203(16) -0.2496(2) 0.57019(17) 0.0223(4) Uani 1 1 d . . .
H5 H 0.3145 -0.3198 0.6305 0.027 Uiso 1 1 calc R . .
C6 C 0.07980(19) -0.2972(3) 0.5971(2) 0.0346(5) Uani 1 1 d . . .
H6A H 0.0204 -0.2261 0.6025 0.052 Uiso 1 1 calc R . .
H6B H 0.1102 -0.3308 0.6753 0.052 Uiso 1 1 calc R . .
H6C H 0.0521 -0.3845 0.5504 0.052 Uiso 1 1 calc R . .
C7 C 0.2238(2) 0.3190(3) 0.62336(19) 0.0326(5) Uani 1 1 d . . .
H7 H 0.1928 0.3911 0.5679 0.039 Uiso 1 1 calc R . .
C8 C 0.3394(2) 0.3200(2) 0.6381(2) 0.0317(5) Uani 1 1 d . . .
H8 H 0.3678 0.3936 0.5912 0.038 Uiso 1 1 calc R . .
C9 C 0.42103(18) 0.2369(3) 0.7063(2) 0.0295(4) Uani 1 1 d . . .
H9 H 0.4918 0.2679 0.6945 0.035 Uiso 1 1 calc R . .
C10 C 0.42331(18) 0.1189(3) 0.78778(19) 0.0290(4) Uani 1 1 d . . .
H10 H 0.4951 0.0892 0.8178 0.035 Uiso 1 1 calc R . .
C11 C 0.3444(2) 0.0349(3) 0.83509(18) 0.0303(5) Uani 1 1 d . . .
H11 H 0.3753 -0.0383 0.8896 0.036 Uiso 1 1 calc R . .
C12 C 0.2299(2) 0.0337(3) 0.8206(2) 0.0336(5) Uani 1 1 d . . .
H12 H 0.2016 -0.0409 0.8669 0.040 Uiso 1 1 calc R . .
C13 C 0.14793(19) 0.1172(3) 0.7535(2) 0.0342(5) Uani 1 1 d . . .
H13 H 0.0773 0.0865 0.7659 0.041 Uiso 1 1 calc R . .
C14 C 0.14544(19) 0.2361(3) 0.6718(2) 0.0349(5) Uani 1 1 d . . .
H14 H 0.0736 0.2670 0.6430 0.042 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C13 2.506(2) . ?
Dy1 C7 2.509(2) . ?
Dy1 C14 2.510(2) . ?
Dy1 C12 2.510(2) . ?
Dy1 C8 2.516(2) . ?
Dy1 C9 2.518(2) . ?
Dy1 C11 2.520(2) . ?
Dy1 C10 2.523(2) . ?
Dy1 C3 2.662(2) . ?
Dy1 C4 2.6792(19) . ?
Dy1 C2 2.681(2) . ?
Dy1 C5 2.707(2) . ?
B1 C1 1.523(3) . ?
B1 C5 1.527(3) . ?
B1 C6 1.578(3) . ?
C1 C2 1.400(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C14 1.399(4) . ?
C7 C8 1.425(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Dy1 C7 62.51(9) . . ?
C13 Dy1 C14 32.79(9) . . ?
C7 Dy1 C14 32.37(9) . . ?
C13 Dy1 C12 32.53(9) . . ?
C7 Dy1 C12 85.47(8) . . ?
C14 Dy1 C12 62.62(9) . . ?
C13 Dy1 C8 85.35(8) . . ?
C7 Dy1 C8 32.94(9) . . ?
C14 Dy1 C8 62.45(9) . . ?
C12 Dy1 C8 94.36(8) . . ?
C13 Dy1 C9 93.94(8) . . ?
C7 Dy1 C9 62.61(8) . . ?
C14 Dy1 C9 84.97(8) . . ?
C12 Dy1 C9 85.00(8) . . ?
C8 Dy1 C9 32.44(8) . . ?
C13 Dy1 C11 62.32(8) . . ?
C7 Dy1 C11 94.42(7) . . ?
C14 Dy1 C11 85.26(8) . . ?
C12 Dy1 C11 32.59(8) . . ?
C8 Dy1 C11 85.05(7) . . ?
C9 Dy1 C11 62.10(8) . . ?
C13 Dy1 C10 84.89(8) . . ?
C7 Dy1 C10 85.38(7) . . ?
C14 Dy1 C10 94.02(7) . . ?
C12 Dy1 C10 62.22(8) . . ?
C8 Dy1 C10 62.26(8) . . ?
C9 Dy1 C10 32.45(8) . . ?
C11 Dy1 C10 32.33(8) . . ?
C13 Dy1 C3 154.81(8) . . ?
C7 Dy1 C3 120.22(7) . . ?
C14 Dy1 C3 137.77(8) . . ?
C12 Dy1 C3 153.96(7) . . ?
C8 Dy1 C3 109.56(7) . . ?
C9 Dy1 C3 109.58(7) . . ?
C11 Dy1 C3 136.85(8) . . ?
C10 Dy1 C3 119.83(7) . . ?
C13 Dy1 C4 145.19(8) . . ?
C7 Dy1 C4 149.97(7) . . ?
C14 Dy1 C4 161.10(7) . . ?
C12 Dy1 C4 124.38(8) . . ?
C8 Dy1 C4 128.95(7) . . ?
C9 Dy1 C4 112.23(7) . . ?
C11 Dy1 C4 109.30(7) . . ?
C10 Dy1 C4 104.73(7) . . ?
C3 Dy1 C4 30.55(7) . . ?
C13 Dy1 C2 126.00(8) . . ?
C7 Dy1 C2 103.45(7) . . ?
C14 Dy1 C2 109.60(7) . . ?
C12 Dy1 C2 147.24(8) . . ?
C8 Dy1 C2 110.33(7) . . ?
C9 Dy1 C2 127.25(7) . . ?
C11 Dy1 C2 162.13(7) . . ?
C10 Dy1 C2 148.67(7) . . ?
C3 Dy1 C2 30.39(7) . . ?
C4 Dy1 C2 54.14(7) . . ?
C13 Dy1 C5 115.18(8) . . ?
C7 Dy1 C5 163.53(7) . . ?
C14 Dy1 C5 138.79(8) . . ?
C12 Dy1 C5 100.00(7) . . ?
C8 Dy1 C5 158.49(7) . . ?
C9 Dy1 C5 133.00(7) . . ?
C11 Dy1 C5 98.50(7) . . ?
C10 Dy1 C5 110.95(7) . . ?
C3 Dy1 C5 54.18(7) . . ?
C4 Dy1 C5 30.06(6) . . ?
C2 Dy1 C5 63.84(7) . . ?
C1 B1 C5 112.46(18) . . ?
C1 B1 C6 124.0(2) . . ?
C5 B1 C6 123.46(19) . . ?
C1 B1 Dy1 70.23(11) . . ?
C5 B1 Dy1 70.00(11) . . ?
C6 B1 Dy1 125.17(15) . . ?
C2 C1 B1 121.5(2) . . ?
C2 C1 Dy1 73.74(12) . . ?
B1 C1 Dy1 77.88(11) . . ?
C2 C1 H1 119.2 . . ?
B1 C1 H1 119.2 . . ?
Dy1 C1 H1 120.1 . . ?
C1 C2 C3 121.9(2) . . ?
C1 C2 Dy1 76.17(11) . . ?
C3 C2 Dy1 74.03(12) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
Dy1 C2 H2 121.9 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 Dy1 75.57(12) . . ?
C4 C3 Dy1 75.41(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
Dy1 C3 H3 120.4 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 Dy1 76.07(11) . . ?
C3 C4 Dy1 74.04(12) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
Dy1 C4 H4 121.8 . . ?
C4 C5 B1 121.89(19) . . ?
C4 C5 Dy1 73.88(12) . . ?
B1 C5 Dy1 78.00(11) . . ?
C4 C5 H5 119.1 . . ?
B1 C5 H5 119.1 . . ?
Dy1 C5 H5 120.0 . . ?
B1 C6 H6A 109.5 . . ?
B1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
B1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C7 C8 134.7(2) . . ?
C14 C7 Dy1 73.88(13) . . ?
C8 C7 Dy1 73.81(12) . . ?
C14 C7 H7 112.7 . . ?
C8 C7 H7 112.7 . . ?
Dy1 C7 H7 136.2 . . ?
C9 C8 C7 134.6(2) . . ?
C9 C8 Dy1 73.87(12) . . ?
C7 C8 Dy1 73.25(13) . . ?
C9 C8 H8 112.7 . . ?
C7 C8 H8 112.7 . . ?
Dy1 C8 H8 137.2 . . ?
C8 C9 C10 135.5(2) . . ?
C8 C9 Dy1 73.69(13) . . ?
C10 C9 Dy1 73.95(12) . . ?
C8 C9 H9 112.3 . . ?
C10 C9 H9 112.3 . . ?
Dy1 C9 H9 137.3 . . ?
C11 C10 C9 135.0(2) . . ?
C11 C10 Dy1 73.72(12) . . ?
C9 C10 Dy1 73.60(12) . . ?
C11 C10 H10 112.5 . . ?
C9 C10 H10 112.5 . . ?
Dy1 C10 H10 137.4 . . ?
C10 C11 C12 134.9(2) . . ?
C10 C11 Dy1 73.95(12) . . ?
C12 C11 Dy1 73.32(13) . . ?
C10 C11 H11 112.5 . . ?
C12 C11 H11 112.5 . . ?
Dy1 C11 H11 137.3 . . ?
C13 C12 C11 134.8(2) . . ?
C13 C12 Dy1 73.57(13) . . ?
C11 C12 Dy1 74.09(12) . . ?
C13 C12 H12 112.6 . . ?
C11 C12 H12 112.6 . . ?
Dy1 C12 H12 136.5 . . ?
C12 C13 C14 135.3(2) . . ?
C12 C13 Dy1 73.89(13) . . ?
C14 C13 Dy1 73.77(12) . . ?
C12 C13 H13 112.4 . . ?
C14 C13 H13 112.4 . . ?
Dy1 C13 H13 137.1 . . ?
C7 C14 C13 135.1(2) . . ?
C7 C14 Dy1 73.75(13) . . ?
C13 C14 Dy1 73.44(13) . . ?
C7 C14 H14 112.4 . . ?
C13 C14 H14 112.4 . . ?
Dy1 C14 H14 137.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Dy1 B1 C1 102.94(13) . . . . ?
C7 Dy1 B1 C1 46.74(16) . . . . ?
C14 Dy1 B1 C1 72.68(14) . . . . ?
C12 Dy1 B1 C1 135.59(13) . . . . ?
C8 Dy1 B1 C1 14.2(3) . . . . ?
C9 Dy1 B1 C1 -133.4(3) . . . . ?
C11 Dy1 B1 C1 164.93(12) . . . . ?
C10 Dy1 B1 C1 -169.75(12) . . . . ?
C3 Dy1 B1 C1 -62.12(13) . . . . ?
C4 Dy1 B1 C1 -95.84(14) . . . . ?
C2 Dy1 B1 C1 -28.61(12) . . . . ?
C5 Dy1 B1 C1 -124.26(18) . . . . ?
C13 Dy1 B1 C5 -132.80(13) . . . . ?
C7 Dy1 B1 C5 171.00(11) . . . . ?
C14 Dy1 B1 C5 -163.06(12) . . . . ?
C12 Dy1 B1 C5 -100.15(13) . . . . ?
C8 Dy1 B1 C5 138.4(2) . . . . ?
C9 Dy1 B1 C5 -9.1(3) . . . . ?
C11 Dy1 B1 C5 -70.81(13) . . . . ?
C10 Dy1 B1 C5 -45.49(16) . . . . ?
C3 Dy1 B1 C5 62.14(12) . . . . ?
C4 Dy1 B1 C5 28.42(11) . . . . ?
C2 Dy1 B1 C5 95.65(13) . . . . ?
C13 Dy1 B1 C6 -15.33(19) . . . . ?
C7 Dy1 B1 C6 -71.5(2) . . . . ?
C14 Dy1 B1 C6 -45.6(2) . . . . ?
C12 Dy1 B1 C6 17.32(19) . . . . ?
C8 Dy1 B1 C6 -104.1(3) . . . . ?
C9 Dy1 B1 C6 108.4(3) . . . . ?
C11 Dy1 B1 C6 46.7(2) . . . . ?
C10 Dy1 B1 C6 72.0(2) . . . . ?
C3 Dy1 B1 C6 179.6(2) . . . . ?
C4 Dy1 B1 C6 145.9(2) . . . . ?
C2 Dy1 B1 C6 -146.9(2) . . . . ?
C5 Dy1 B1 C6 117.5(2) . . . . ?
C5 B1 C1 C2 4.9(3) . . . . ?
C6 B1 C1 C2 -178.2(2) . . . . ?
Dy1 B1 C1 C2 62.10(18) . . . . ?
C5 B1 C1 Dy1 -57.18(15) . . . . ?
C6 B1 C1 Dy1 119.7(2) . . . . ?
C13 Dy1 C1 C2 150.36(14) . . . . ?
C7 Dy1 C1 C2 86.01(15) . . . . ?
C14 Dy1 C1 C2 117.34(15) . . . . ?
C12 Dy1 C1 C2 -179.85(14) . . . . ?
C8 Dy1 C1 C2 57.54(17) . . . . ?
C9 Dy1 C1 C2 23.7(2) . . . . ?
C11 Dy1 C1 C2 -151.32(14) . . . . ?
C10 Dy1 C1 C2 -96.0(3) . . . . ?
C3 Dy1 C1 C2 -28.78(13) . . . . ?
C4 Dy1 C1 C2 -62.72(14) . . . . ?
C5 Dy1 C1 C2 -96.33(15) . . . . ?
C13 Dy1 C1 B1 -81.33(14) . . . . ?
C7 Dy1 C1 B1 -145.67(13) . . . . ?
C14 Dy1 C1 B1 -114.34(13) . . . . ?
C12 Dy1 C1 B1 -51.53(15) . . . . ?
C8 Dy1 C1 B1 -174.14(12) . . . . ?
C9 Dy1 C1 B1 152.05(17) . . . . ?
C11 Dy1 C1 B1 -23.01(18) . . . . ?
C10 Dy1 C1 B1 32.3(4) . . . . ?
C3 Dy1 C1 B1 99.53(14) . . . . ?
C4 Dy1 C1 B1 65.59(12) . . . . ?
C2 Dy1 C1 B1 128.3(2) . . . . ?
C5 Dy1 C1 B1 31.99(12) . . . . ?
B1 C1 C2 C3 -3.3(3) . . . . ?
Dy1 C1 C2 C3 60.89(19) . . . . ?
B1 C1 C2 Dy1 -64.17(18) . . . . ?
C13 Dy1 C2 C1 -36.93(17) . . . . ?
C7 Dy1 C2 C1 -102.54(14) . . . . ?
C14 Dy1 C2 C1 -69.33(15) . . . . ?
C12 Dy1 C2 C1 0.3(2) . . . . ?
C8 Dy1 C2 C1 -136.28(14) . . . . ?
C9 Dy1 C2 C1 -168.18(13) . . . . ?
C11 Dy1 C2 C1 75.5(3) . . . . ?
C10 Dy1 C2 C1 153.96(15) . . . . ?
C3 Dy1 C2 C1 129.5(2) . . . . ?
C4 Dy1 C2 C1 99.71(15) . . . . ?
C5 Dy1 C2 C1 66.30(13) . . . . ?
C13 Dy1 C2 C3 -166.42(13) . . . . ?
C7 Dy1 C2 C3 127.98(14) . . . . ?
C14 Dy1 C2 C3 161.18(13) . . . . ?
C12 Dy1 C2 C3 -129.23(17) . . . . ?
C8 Dy1 C2 C3 94.24(14) . . . . ?
C9 Dy1 C2 C3 62.33(16) . . . . ?
C11 Dy1 C2 C3 -53.9(3) . . . . ?
C10 Dy1 C2 C3 24.5(2) . . . . ?
C4 Dy1 C2 C3 -29.78(12) . . . . ?
C5 Dy1 C2 C3 -63.19(13) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
Dy1 C2 C3 C4 62.95(18) . . . . ?
C1 C2 C3 Dy1 -61.93(19) . . . . ?
C13 Dy1 C3 C2 26.5(3) . . . . ?
C7 Dy1 C3 C2 -62.53(16) . . . . ?
C14 Dy1 C3 C2 -26.88(19) . . . . ?
C12 Dy1 C3 C2 107.3(2) . . . . ?
C8 Dy1 C3 C2 -97.07(14) . . . . ?
C9 Dy1 C3 C2 -131.56(14) . . . . ?
C11 Dy1 C3 C2 158.73(13) . . . . ?
C10 Dy1 C3 C2 -165.62(13) . . . . ?
C4 Dy1 C3 C2 127.6(2) . . . . ?
C5 Dy1 C3 C2 98.95(15) . . . . ?
C13 Dy1 C3 C4 -101.1(2) . . . . ?
C7 Dy1 C3 C4 169.82(13) . . . . ?
C14 Dy1 C3 C4 -154.52(14) . . . . ?
C12 Dy1 C3 C4 -20.4(3) . . . . ?
C8 Dy1 C3 C4 135.28(13) . . . . ?
C9 Dy1 C3 C4 100.79(14) . . . . ?
C11 Dy1 C3 C4 31.09(18) . . . . ?
C10 Dy1 C3 C4 66.74(15) . . . . ?
C2 Dy1 C3 C4 -127.6(2) . . . . ?
C5 Dy1 C3 C4 -28.69(12) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
Dy1 C3 C4 C5 62.10(18) . . . . ?
C2 C3 C4 Dy1 -63.04(18) . . . . ?
C13 Dy1 C4 C5 4.0(2) . . . . ?
C7 Dy1 C4 C5 -146.75(15) . . . . ?
C14 Dy1 C4 C5 -65.8(3) . . . . ?
C12 Dy1 C4 C5 40.34(15) . . . . ?
C8 Dy1 C4 C5 172.52(12) . . . . ?
C9 Dy1 C4 C5 139.87(12) . . . . ?
C11 Dy1 C4 C5 72.98(14) . . . . ?
C10 Dy1 C4 C5 106.50(13) . . . . ?
C3 Dy1 C4 C5 -129.0(2) . . . . ?
C2 Dy1 C4 C5 -99.37(14) . . . . ?
C13 Dy1 C4 C3 132.98(16) . . . . ?
C7 Dy1 C4 C3 -17.8(2) . . . . ?
C14 Dy1 C4 C3 63.2(3) . . . . ?
C12 Dy1 C4 C3 169.33(13) . . . . ?
C8 Dy1 C4 C3 -58.49(16) . . . . ?
C9 Dy1 C4 C3 -91.14(14) . . . . ?
C11 Dy1 C4 C3 -158.03(13) . . . . ?
C10 Dy1 C4 C3 -124.51(14) . . . . ?
C2 Dy1 C4 C3 29.62(13) . . . . ?
C5 Dy1 C4 C3 129.0(2) . . . . ?
C3 C4 C5 B1 3.1(3) . . . . ?
Dy1 C4 C5 B1 64.23(17) . . . . ?
C3 C4 C5 Dy1 -61.10(18) . . . . ?
C1 B1 C5 C4 -4.9(3) . . . . ?
C6 B1 C5 C4 178.2(2) . . . . ?
Dy1 B1 C5 C4 -62.18(17) . . . . ?
C1 B1 C5 Dy1 57.32(15) . . . . ?
C6 B1 C5 Dy1 -119.6(2) . . . . ?
C13 Dy1 C5 C4 -177.49(13) . . . . ?
C7 Dy1 C5 C4 104.6(3) . . . . ?
C14 Dy1 C5 C4 153.35(13) . . . . ?
C12 Dy1 C5 C4 -147.15(13) . . . . ?
C8 Dy1 C5 C4 -16.0(2) . . . . ?
C9 Dy1 C5 C4 -54.66(16) . . . . ?
C11 Dy1 C5 C4 -114.15(13) . . . . ?
C10 Dy1 C5 C4 -83.21(13) . . . . ?
C3 Dy1 C5 C4 29.16(12) . . . . ?
C2 Dy1 C5 C4 62.99(13) . . . . ?
C13 Dy1 C5 B1 53.93(14) . . . . ?
C7 Dy1 C5 B1 -24.0(3) . . . . ?
C14 Dy1 C5 B1 24.76(17) . . . . ?
C12 Dy1 C5 B1 84.26(13) . . . . ?
C8 Dy1 C5 B1 -144.61(18) . . . . ?
C9 Dy1 C5 B1 176.76(12) . . . . ?
C11 Dy1 C5 B1 117.27(13) . . . . ?
C10 Dy1 C5 B1 148.21(12) . . . . ?
C3 Dy1 C5 B1 -99.43(14) . . . . ?
C4 Dy1 C5 B1 -128.59(18) . . . . ?
C2 Dy1 C5 B1 -65.59(12) . . . . ?
C13 Dy1 C7 C14 -18.36(13) . . . . ?
C12 Dy1 C7 C14 -42.56(14) . . . . ?
C8 Dy1 C7 C14 -147.8(2) . . . . ?
C9 Dy1 C7 C14 -129.28(15) . . . . ?
C11 Dy1 C7 C14 -73.93(14) . . . . ?
C10 Dy1 C7 C14 -105.00(14) . . . . ?
C3 Dy1 C7 C14 132.97(13) . . . . ?
C4 Dy1 C7 C14 143.30(15) . . . . ?
C2 Dy1 C7 C14 105.48(14) . . . . ?
C5 Dy1 C7 C14 67.7(3) . . . . ?
C13 Dy1 C7 C8 129.42(16) . . . . ?
C14 Dy1 C7 C8 147.8(2) . . . . ?
C12 Dy1 C7 C8 105.22(14) . . . . ?
C9 Dy1 C7 C8 18.51(13) . . . . ?
C11 Dy1 C7 C8 73.85(14) . . . . ?
C10 Dy1 C7 C8 42.78(14) . . . . ?
C3 Dy1 C7 C8 -79.25(15) . . . . ?
C4 Dy1 C7 C8 -68.9(2) . . . . ?
C2 Dy1 C7 C8 -106.74(14) . . . . ?
C5 Dy1 C7 C8 -144.5(2) . . . . ?
C14 C7 C8 C9 0.9(5) . . . . ?
Dy1 C7 C8 C9 -45.2(3) . . . . ?
C14 C7 C8 Dy1 46.1(3) . . . . ?
C13 Dy1 C8 C9 104.87(14) . . . . ?
C7 Dy1 C8 C9 148.3(2) . . . . ?
C14 Dy1 C8 C9 129.52(15) . . . . ?
C12 Dy1 C8 C9 73.57(14) . . . . ?
C11 Dy1 C8 C9 42.30(14) . . . . ?
C10 Dy1 C8 C9 18.20(12) . . . . ?
C3 Dy1 C8 C9 -95.97(14) . . . . ?
C4 Dy1 C8 C9 -68.60(15) . . . . ?
C2 Dy1 C8 C9 -128.35(13) . . . . ?
C5 Dy1 C8 C9 -58.4(2) . . . . ?
C13 Dy1 C8 C7 -43.43(14) . . . . ?
C14 Dy1 C8 C7 -18.78(13) . . . . ?
C12 Dy1 C8 C7 -74.73(15) . . . . ?
C9 Dy1 C8 C7 -148.3(2) . . . . ?
C11 Dy1 C8 C7 -106.00(14) . . . . ?
C10 Dy1 C8 C7 -130.10(15) . . . . ?
C3 Dy1 C8 C7 115.72(14) . . . . ?
C4 Dy1 C8 C7 143.10(13) . . . . ?
C2 Dy1 C8 C7 83.35(14) . . . . ?
C5 Dy1 C8 C7 153.34(16) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
Dy1 C8 C9 C10 -44.9(3) . . . . ?
C7 C8 C9 Dy1 45.0(3) . . . . ?
C13 Dy1 C9 C8 -74.93(14) . . . . ?
C7 Dy1 C9 C8 -18.77(13) . . . . ?
C14 Dy1 C9 C8 -43.36(14) . . . . ?
C12 Dy1 C9 C8 -106.25(14) . . . . ?
C11 Dy1 C9 C8 -130.64(15) . . . . ?
C10 Dy1 C9 C8 -149.0(2) . . . . ?
C3 Dy1 C9 C8 95.90(14) . . . . ?
C4 Dy1 C9 C8 128.54(13) . . . . ?
C2 Dy1 C9 C8 67.50(15) . . . . ?
C5 Dy1 C9 C8 154.73(12) . . . . ?
C13 Dy1 C9 C10 74.06(14) . . . . ?
C7 Dy1 C9 C10 130.22(15) . . . . ?
C14 Dy1 C9 C10 105.63(14) . . . . ?
C12 Dy1 C9 C10 42.74(14) . . . . ?
C8 Dy1 C9 C10 149.0(2) . . . . ?
C11 Dy1 C9 C10 18.34(13) . . . . ?
C3 Dy1 C9 C10 -115.11(13) . . . . ?
C4 Dy1 C9 C10 -82.47(14) . . . . ?
C2 Dy1 C9 C10 -143.51(13) . . . . ?
C5 Dy1 C9 C10 -56.28(16) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
Dy1 C9 C10 C11 -44.9(3) . . . . ?
C8 C9 C10 Dy1 44.8(3) . . . . ?
C13 Dy1 C10 C11 43.04(14) . . . . ?
C7 Dy1 C10 C11 105.80(14) . . . . ?
C14 Dy1 C10 C11 74.57(15) . . . . ?
C12 Dy1 C10 C11 18.49(13) . . . . ?
C8 Dy1 C10 C11 130.46(15) . . . . ?
C9 Dy1 C10 C11 148.7(2) . . . . ?
C3 Dy1 C10 C11 -131.81(13) . . . . ?
C4 Dy1 C10 C11 -102.94(14) . . . . ?
C2 Dy1 C10 C11 -145.79(15) . . . . ?
C5 Dy1 C10 C11 -71.99(14) . . . . ?
C13 Dy1 C10 C9 -105.62(14) . . . . ?
C7 Dy1 C10 C9 -42.86(14) . . . . ?
C14 Dy1 C10 C9 -74.09(14) . . . . ?
C12 Dy1 C10 C9 -130.17(15) . . . . ?
C8 Dy1 C10 C9 -18.20(12) . . . . ?
C11 Dy1 C10 C9 -148.7(2) . . . . ?
C3 Dy1 C10 C9 79.54(14) . . . . ?
C4 Dy1 C10 C9 108.40(13) . . . . ?
C2 Dy1 C10 C9 65.55(19) . . . . ?
C5 Dy1 C10 C9 139.35(12) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
Dy1 C10 C11 C12 -44.8(3) . . . . ?
C9 C10 C11 Dy1 44.9(3) . . . . ?
C13 Dy1 C11 C10 -129.85(16) . . . . ?
C7 Dy1 C11 C10 -74.14(14) . . . . ?
C14 Dy1 C11 C10 -105.22(14) . . . . ?
C12 Dy1 C11 C10 -148.6(2) . . . . ?
C8 Dy1 C11 C10 -42.52(14) . . . . ?
C9 Dy1 C11 C10 -18.41(13) . . . . ?
C3 Dy1 C11 C10 71.00(16) . . . . ?
C4 Dy1 C11 C10 87.14(14) . . . . ?
C2 Dy1 C11 C10 107.7(3) . . . . ?
C5 Dy1 C11 C10 116.11(13) . . . . ?
C13 Dy1 C11 C12 18.75(14) . . . . ?
C7 Dy1 C11 C12 74.46(15) . . . . ?
C14 Dy1 C11 C12 43.38(14) . . . . ?
C8 Dy1 C11 C12 106.08(14) . . . . ?
C9 Dy1 C11 C12 130.19(16) . . . . ?
C10 Dy1 C11 C12 148.6(2) . . . . ?
C3 Dy1 C11 C12 -140.40(14) . . . . ?
C4 Dy1 C11 C12 -124.25(14) . . . . ?
C2 Dy1 C11 C12 -103.7(3) . . . . ?
C5 Dy1 C11 C12 -95.29(14) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
Dy1 C11 C12 C13 -45.7(3) . . . . ?
C10 C11 C12 Dy1 45.0(3) . . . . ?
C7 Dy1 C12 C13 42.54(15) . . . . ?
C14 Dy1 C12 C13 18.47(14) . . . . ?
C8 Dy1 C12 C13 74.29(15) . . . . ?
C9 Dy1 C12 C13 105.39(15) . . . . ?
C11 Dy1 C12 C13 148.0(2) . . . . ?
C10 Dy1 C12 C13 129.69(16) . . . . ?
C3 Dy1 C12 C13 -128.63(19) . . . . ?
C4 Dy1 C12 C13 -141.01(14) . . . . ?
C2 Dy1 C12 C13 -65.4(2) . . . . ?
C5 Dy1 C12 C13 -121.79(14) . . . . ?
C13 Dy1 C12 C11 -148.0(2) . . . . ?
C7 Dy1 C12 C11 -105.51(14) . . . . ?
C14 Dy1 C12 C11 -129.57(16) . . . . ?
C8 Dy1 C12 C11 -73.76(14) . . . . ?
C9 Dy1 C12 C11 -42.66(14) . . . . ?
C10 Dy1 C12 C11 -18.35(13) . . . . ?
C3 Dy1 C12 C11 83.3(2) . . . . ?
C4 Dy1 C12 C11 70.94(15) . . . . ?
C2 Dy1 C12 C11 146.56(15) . . . . ?
C5 Dy1 C12 C11 90.16(14) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
Dy1 C12 C13 C14 -45.2(3) . . . . ?
C11 C12 C13 Dy1 45.9(3) . . . . ?
C7 Dy1 C13 C12 -130.56(16) . . . . ?
C14 Dy1 C13 C12 -148.7(2) . . . . ?
C8 Dy1 C13 C12 -105.63(15) . . . . ?
C9 Dy1 C13 C12 -74.32(15) . . . . ?
C11 Dy1 C13 C12 -18.78(13) . . . . ?
C10 Dy1 C13 C12 -43.12(15) . . . . ?
C3 Dy1 C13 C12 126.34(19) . . . . ?
C4 Dy1 C13 C12 65.45(19) . . . . ?
C2 Dy1 C13 C12 142.54(13) . . . . ?
C5 Dy1 C13 C12 67.66(15) . . . . ?
C7 Dy1 C13 C14 18.14(13) . . . . ?
C12 Dy1 C13 C14 148.7(2) . . . . ?
C8 Dy1 C13 C14 43.07(14) . . . . ?
C9 Dy1 C13 C14 74.38(14) . . . . ?
C11 Dy1 C13 C14 129.92(16) . . . . ?
C10 Dy1 C13 C14 105.58(14) . . . . ?
C3 Dy1 C13 C14 -85.0(2) . . . . ?
C4 Dy1 C13 C14 -145.85(14) . . . . ?
C2 Dy1 C13 C14 -68.76(16) . . . . ?
C5 Dy1 C13 C14 -143.64(13) . . . . ?
C8 C7 C14 C13 -1.6(5) . . . . ?
Dy1 C7 C14 C13 44.5(3) . . . . ?
C8 C7 C14 Dy1 -46.1(3) . . . . ?
C12 C13 C14 C7 0.6(5) . . . . ?
Dy1 C13 C14 C7 -44.6(3) . . . . ?
C12 C13 C14 Dy1 45.2(3) . . . . ?
C13 Dy1 C14 C7 148.9(2) . . . . ?
C12 Dy1 C14 C7 130.60(16) . . . . ?
C8 Dy1 C14 C7 19.09(13) . . . . ?
C9 Dy1 C14 C7 43.63(14) . . . . ?
C11 Dy1 C14 C7 105.98(14) . . . . ?
C10 Dy1 C14 C7 74.83(14) . . . . ?
C3 Dy1 C14 C7 -70.18(17) . . . . ?
C4 Dy1 C14 C7 -112.6(2) . . . . ?
C2 Dy1 C14 C7 -84.23(14) . . . . ?
C5 Dy1 C14 C7 -156.54(12) . . . . ?
C7 Dy1 C14 C13 -148.9(2) . . . . ?
C12 Dy1 C14 C13 -18.34(13) . . . . ?
C8 Dy1 C14 C13 -129.85(15) . . . . ?
C9 Dy1 C14 C13 -105.31(14) . . . . ?
C11 Dy1 C14 C13 -42.96(14) . . . . ?
C10 Dy1 C14 C13 -74.11(14) . . . . ?
C3 Dy1 C14 C13 140.88(14) . . . . ?
C4 Dy1 C14 C13 98.4(3) . . . . ?
C2 Dy1 C14 C13 126.83(13) . . . . ?
C5 Dy1 C14 C13 54.53(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm12281
_database_code_depnum_ccdc_archive 'CCDC 1416024'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 B Dy N'
_chemical_formula_weight         414.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.956(3)
_cell_length_b                   8.5607(13)
_cell_length_c                   11.4844(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.187(3)
_cell_angle_gamma                90.00
_cell_volume                     1635.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    7949
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    4.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3417
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11663
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3558
_reflns_number_gt                3190
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0160P)²+52.5035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3558
_refine_ls_number_parameters     183
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.33421(2) 0.54406(4) 0.32291(3) 0.01541(13) Uani 1 1 d . . .
N1 N 0.1592(4) 0.3395(9) 0.4378(7) 0.0259(16) Uani 1 1 d . . .
B1 B 0.2430(6) 0.3367(11) 0.4419(8) 0.0188(18) Uani 1 1 d . . .
C1 C 0.2175(6) 0.6218(11) 0.1631(8) 0.0285(19) Uani 1 1 d . . .
H1 H 0.1627 0.5928 0.1379 0.034 Uiso 1 1 calc R . .
C2 C 0.2271(6) 0.7424(11) 0.2467(8) 0.0276(19) Uani 1 1 d . . .
H2 H 0.1776 0.7743 0.2663 0.033 Uiso 1 1 calc R . .
C3 C 0.2938(6) 0.8282(10) 0.3091(8) 0.027(2) Uani 1 1 d . . .
H3 H 0.2782 0.9061 0.3590 0.032 Uiso 1 1 calc R . .
C4 C 0.3769(6) 0.8253(9) 0.3147(7) 0.0246(19) Uani 1 1 d . . .
H4 H 0.4048 0.8995 0.3691 0.030 Uiso 1 1 calc R . .
C5 C 0.4289(6) 0.7368(10) 0.2575(8) 0.0253(18) Uani 1 1 d . . .
H5 H 0.4836 0.7664 0.2821 0.030 Uiso 1 1 calc R . .
C6 C 0.4191(6) 0.6150(11) 0.1727(8) 0.0259(18) Uani 1 1 d . . .
H6 H 0.4685 0.5829 0.1529 0.031 Uiso 1 1 calc R . .
C7 C 0.3527(6) 0.5304(10) 0.1110(7) 0.0252(19) Uani 1 1 d . . .
H7 H 0.3678 0.4534 0.0600 0.030 Uiso 1 1 calc R . .
C8 C 0.2691(6) 0.5332(11) 0.1071(8) 0.0272(19) Uani 1 1 d . . .
H8 H 0.2412 0.4573 0.0544 0.033 Uiso 1 1 calc R . .
C9 C 0.3045(5) 0.4321(9) 0.5321(7) 0.0177(15) Uani 1 1 d . . .
H9 H 0.2858 0.5025 0.5847 0.021 Uiso 1 1 calc R . .
C10 C 0.3864(5) 0.4156(9) 0.5369(7) 0.0187(16) Uani 1 1 d . . .
H10 H 0.4225 0.4671 0.5985 0.022 Uiso 1 1 calc R . .
C11 C 0.4187(5) 0.3250(9) 0.4534(7) 0.0183(16) Uani 1 1 d . . .
H11 H 0.4750 0.3189 0.4562 0.022 Uiso 1 1 calc R . .
C12 C 0.3621(5) 0.2430(9) 0.3645(7) 0.0174(15) Uani 1 1 d U . .
H12 H 0.3835 0.1784 0.3109 0.021 Uiso 1 1 calc R . .
C13 C 0.2834(5) 0.2499(9) 0.3512(7) 0.0213(17) Uani 1 1 d . . .
H13 H 0.2508 0.2006 0.2847 0.026 Uiso 1 1 calc R . .
C14 C 0.1006(6) 0.2641(13) 0.3449(9) 0.035(2) Uani 1 1 d . . .
H14A H 0.1230 0.2594 0.2715 0.042 Uiso 1 1 calc R . .
H14B H 0.0514 0.3290 0.3281 0.042 Uiso 1 1 calc R . .
C15 C 0.0782(8) 0.1016(15) 0.3763(13) 0.055(3) Uani 1 1 d . . .
H15A H 0.1267 0.0368 0.3946 0.083 Uiso 1 1 calc R . .
H15B H 0.0407 0.0562 0.3091 0.083 Uiso 1 1 calc R . .
H15C H 0.0526 0.1058 0.4458 0.083 Uiso 1 1 calc R . .
C16 C 0.1234(6) 0.4317(14) 0.5226(9) 0.035(2) Uani 1 1 d . . .
H16A H 0.1624 0.4378 0.5987 0.042 Uiso 1 1 calc R . .
H16B H 0.0751 0.3767 0.5377 0.042 Uiso 1 1 calc R . .
C17 C 0.1002(6) 0.5943(15) 0.4808(11) 0.044(3) Uani 1 1 d . . .
H17A H 0.1481 0.6510 0.4682 0.066 Uiso 1 1 calc R . .
H17B H 0.0765 0.6486 0.5408 0.066 Uiso 1 1 calc R . .
H17C H 0.0609 0.5896 0.4061 0.066 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C8 2.511(9) . ?
Dy1 C1 2.514(9) . ?
Dy1 C7 2.516(8) . ?
Dy1 C2 2.516(9) . ?
Dy1 C5 2.516(9) . ?
Dy1 C4 2.522(8) . ?
Dy1 C3 2.524(9) . ?
Dy1 C6 2.526(9) . ?
Dy1 C11 2.643(8) . ?
Dy1 C12 2.647(8) . ?
Dy1 C10 2.681(8) . ?
Dy1 C13 2.702(8) . ?
N1 B1 1.413(12) . ?
N1 C14 1.459(12) . ?
N1 C16 1.472(12) . ?
B1 C13 1.544(13) . ?
B1 C9 1.552(12) . ?
C1 C2 1.398(13) . ?
C1 C8 1.405(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.388(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.442(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.316(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.505(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.499(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Dy1 C1 32.5(3) . . ?
C8 Dy1 C7 32.5(3) . . ?
C1 Dy1 C7 62.2(3) . . ?
C8 Dy1 C2 62.1(3) . . ?
C1 Dy1 C2 32.3(3) . . ?
C7 Dy1 C2 84.9(3) . . ?
C8 Dy1 C5 85.0(3) . . ?
C1 Dy1 C5 93.8(3) . . ?
C7 Dy1 C5 62.3(3) . . ?
C2 Dy1 C5 85.0(3) . . ?
C8 Dy1 C4 94.2(3) . . ?
C1 Dy1 C4 84.9(3) . . ?
C7 Dy1 C4 85.3(3) . . ?
C2 Dy1 C4 62.3(3) . . ?
C5 Dy1 C4 32.7(3) . . ?
C8 Dy1 C3 84.9(3) . . ?
C1 Dy1 C3 62.2(3) . . ?
C7 Dy1 C3 93.9(3) . . ?
C2 Dy1 C3 32.7(3) . . ?
C5 Dy1 C3 62.0(3) . . ?
C4 Dy1 C3 32.2(3) . . ?
C8 Dy1 C6 62.3(3) . . ?
C1 Dy1 C6 84.8(3) . . ?
C7 Dy1 C6 32.5(3) . . ?
C2 Dy1 C6 94.0(3) . . ?
C5 Dy1 C6 32.6(3) . . ?
C4 Dy1 C6 62.5(3) . . ?
C3 Dy1 C6 84.8(3) . . ?
C8 Dy1 C11 128.3(3) . . ?
C1 Dy1 C11 149.9(3) . . ?
C7 Dy1 C11 111.1(3) . . ?
C2 Dy1 C11 162.1(3) . . ?
C5 Dy1 C11 109.1(3) . . ?
C4 Dy1 C11 124.8(3) . . ?
C3 Dy1 C11 146.1(3) . . ?
C6 Dy1 C11 103.9(3) . . ?
C8 Dy1 C12 99.8(3) . . ?
C1 Dy1 C12 118.5(3) . . ?
C7 Dy1 C12 94.5(3) . . ?
C2 Dy1 C12 144.2(3) . . ?
C5 Dy1 C12 126.2(3) . . ?
C4 Dy1 C12 153.4(3) . . ?
C3 Dy1 C12 170.6(3) . . ?
C6 Dy1 C12 104.6(3) . . ?
C11 Dy1 C12 31.6(2) . . ?
C8 Dy1 C10 153.3(3) . . ?
C1 Dy1 C10 148.3(3) . . ?
C7 Dy1 C10 141.9(3) . . ?
C2 Dy1 C10 133.1(3) . . ?
C5 Dy1 C10 115.2(3) . . ?
C4 Dy1 C10 112.3(3) . . ?
C3 Dy1 C10 119.4(3) . . ?
C6 Dy1 C10 126.4(3) . . ?
C11 Dy1 C10 31.0(2) . . ?
C12 Dy1 C10 54.5(2) . . ?
C8 Dy1 C13 89.7(3) . . ?
C1 Dy1 C13 96.3(3) . . ?
C7 Dy1 C13 100.1(3) . . ?
C2 Dy1 C13 116.4(3) . . ?
C5 Dy1 C13 152.1(3) . . ?
C4 Dy1 C13 174.4(3) . . ?
C3 Dy1 C13 144.8(3) . . ?
C6 Dy1 C13 122.9(3) . . ?
C11 Dy1 C13 54.6(3) . . ?
C12 Dy1 C13 28.5(3) . . ?
C10 Dy1 C13 64.1(2) . . ?
B1 N1 C14 123.6(8) . . ?
B1 N1 C16 121.8(7) . . ?
C14 N1 C16 114.3(8) . . ?
N1 B1 C13 124.1(8) . . ?
N1 B1 C9 123.7(8) . . ?
C13 B1 C9 112.0(7) . . ?
N1 B1 Dy1 127.2(6) . . ?
C13 B1 Dy1 68.0(4) . . ?
C9 B1 Dy1 68.8(4) . . ?
C2 C1 C8 135.5(9) . . ?
C2 C1 Dy1 73.9(5) . . ?
C8 C1 Dy1 73.7(5) . . ?
C2 C1 H1 112.3 . . ?
C8 C1 H1 112.3 . . ?
Dy1 C1 H1 137.5 . . ?
C1 C2 C3 134.7(9) . . ?
C1 C2 Dy1 73.8(5) . . ?
C3 C2 Dy1 73.9(5) . . ?
C1 C2 H2 112.6 . . ?
C3 C2 H2 112.6 . . ?
Dy1 C2 H2 136.3 . . ?
C4 C3 C2 135.3(8) . . ?
C4 C3 Dy1 73.8(5) . . ?
C2 C3 Dy1 73.3(5) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 H3 112.4 . . ?
Dy1 C3 H3 138.0 . . ?
C3 C4 C5 134.4(8) . . ?
C3 C4 Dy1 74.0(5) . . ?
C5 C4 Dy1 73.5(5) . . ?
C3 C4 H4 112.8 . . ?
C5 C4 H4 112.8 . . ?
Dy1 C4 H4 136.4 . . ?
C6 C5 C4 135.5(9) . . ?
C6 C5 Dy1 74.1(5) . . ?
C4 C5 Dy1 73.9(5) . . ?
C6 C5 H5 112.3 . . ?
C4 C5 H5 112.3 . . ?
Dy1 C5 H5 136.8 . . ?
C7 C6 C5 134.4(9) . . ?
C7 C6 Dy1 73.4(5) . . ?
C5 C6 Dy1 73.3(5) . . ?
C7 C6 H6 112.8 . . ?
C5 C6 H6 112.8 . . ?
Dy1 C6 H6 137.7 . . ?
C8 C7 C6 135.1(8) . . ?
C8 C7 Dy1 73.6(5) . . ?
C6 C7 Dy1 74.2(5) . . ?
C8 C7 H7 112.4 . . ?
C6 C7 H7 112.4 . . ?
Dy1 C7 H7 136.7 . . ?
C1 C8 C7 135.0(9) . . ?
C1 C8 Dy1 73.9(5) . . ?
C7 C8 Dy1 73.9(5) . . ?
C1 C8 H8 112.5 . . ?
C7 C8 H8 112.5 . . ?
Dy1 C8 H8 136.4 . . ?
C10 C9 B1 120.7(7) . . ?
C10 C9 Dy1 73.4(4) . . ?
B1 C9 Dy1 79.1(4) . . ?
C10 C9 H9 119.6 . . ?
B1 C9 H9 119.6 . . ?
Dy1 C9 H9 118.6 . . ?
C9 C10 C11 122.9(7) . . ?
C9 C10 Dy1 76.8(5) . . ?
C11 C10 Dy1 73.0(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
Dy1 C10 H10 122.9 . . ?
C10 C11 C12 116.9(7) . . ?
C10 C11 Dy1 76.0(5) . . ?
C12 C11 Dy1 74.4(4) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
Dy1 C11 H11 119.3 . . ?
C13 C12 C11 125.5(8) . . ?
C13 C12 Dy1 78.1(5) . . ?
C11 C12 Dy1 74.0(4) . . ?
C13 C12 H12 117.2 . . ?
C11 C12 H12 117.2 . . ?
Dy1 C12 H12 121.8 . . ?
C12 C13 B1 121.1(8) . . ?
C12 C13 Dy1 73.5(5) . . ?
B1 C13 Dy1 80.0(5) . . ?
C12 C13 H13 119.4 . . ?
B1 C13 H13 119.4 . . ?
Dy1 C13 H13 117.8 . . ?
N1 C14 C15 113.7(9) . . ?
N1 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 113.8(9) . . ?
N1 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 B1 C13 -1.9(14) . . . . ?
C16 N1 B1 C13 -176.3(8) . . . . ?
C14 N1 B1 C9 172.8(8) . . . . ?
C16 N1 B1 C9 -1.7(13) . . . . ?
C14 N1 B1 Dy1 85.1(10) . . . . ?
C16 N1 B1 Dy1 -89.4(10) . . . . ?
C8 Dy1 B1 N1 -54.6(8) . . . . ?
C1 Dy1 B1 N1 -23.3(8) . . . . ?
C7 Dy1 B1 N1 -81.9(8) . . . . ?
C2 Dy1 B1 N1 9.0(8) . . . . ?
C5 Dy1 B1 N1 122.4(15) . . . . ?
C4 Dy1 B1 N1 65.1(9) . . . . ?
C3 Dy1 B1 N1 38.0(8) . . . . ?
C6 Dy1 B1 N1 -112.2(9) . . . . ?
C11 Dy1 B1 N1 -179.9(8) . . . . ?
C12 Dy1 B1 N1 -145.2(8) . . . . ?
C10 Dy1 B1 N1 146.0(9) . . . . ?
C13 Dy1 B1 N1 -116.9(9) . . . . ?
C8 Dy1 B1 C13 62.3(5) . . . . ?
C1 Dy1 B1 C13 93.6(5) . . . . ?
C7 Dy1 B1 C13 35.0(6) . . . . ?
C2 Dy1 B1 C13 125.9(5) . . . . ?
C5 Dy1 B1 C13 -120.7(15) . . . . ?
C4 Dy1 B1 C13 -178.0(5) . . . . ?
C3 Dy1 B1 C13 154.9(5) . . . . ?
C6 Dy1 B1 C13 4.7(9) . . . . ?
C11 Dy1 B1 C13 -63.0(5) . . . . ?
C12 Dy1 B1 C13 -28.3(4) . . . . ?
C10 Dy1 B1 C13 -97.1(5) . . . . ?
C8 Dy1 B1 C9 -171.4(5) . . . . ?
C1 Dy1 B1 C9 -140.2(5) . . . . ?
C7 Dy1 B1 C9 161.3(5) . . . . ?
C2 Dy1 B1 C9 -107.9(5) . . . . ?
C5 Dy1 B1 C9 5.5(18) . . . . ?
C4 Dy1 B1 C9 -51.7(7) . . . . ?
C3 Dy1 B1 C9 -78.9(5) . . . . ?
C6 Dy1 B1 C9 130.9(7) . . . . ?
C11 Dy1 B1 C9 63.2(5) . . . . ?
C12 Dy1 B1 C9 97.9(5) . . . . ?
C10 Dy1 B1 C9 29.1(4) . . . . ?
C13 Dy1 B1 C9 126.2(7) . . . . ?
C8 Dy1 C1 C2 -149.1(9) . . . . ?
C7 Dy1 C1 C2 -130.3(6) . . . . ?
C5 Dy1 C1 C2 -74.5(6) . . . . ?
C4 Dy1 C1 C2 -43.0(6) . . . . ?
C3 Dy1 C1 C2 -19.0(5) . . . . ?
C6 Dy1 C1 C2 -105.8(6) . . . . ?
C11 Dy1 C1 C2 145.3(6) . . . . ?
C12 Dy1 C1 C2 150.4(5) . . . . ?
C10 Dy1 C1 C2 82.6(8) . . . . ?
C13 Dy1 C1 C2 131.5(6) . . . . ?
C7 Dy1 C1 C8 18.7(5) . . . . ?
C2 Dy1 C1 C8 149.1(9) . . . . ?
C5 Dy1 C1 C8 74.6(6) . . . . ?
C4 Dy1 C1 C8 106.1(6) . . . . ?
C3 Dy1 C1 C8 130.1(6) . . . . ?
C6 Dy1 C1 C8 43.3(6) . . . . ?
C11 Dy1 C1 C8 -65.7(8) . . . . ?
C12 Dy1 C1 C8 -60.5(6) . . . . ?
C10 Dy1 C1 C8 -128.4(6) . . . . ?
C13 Dy1 C1 C8 -79.4(6) . . . . ?
C8 C1 C2 C3 1(2) . . . . ?
Dy1 C1 C2 C3 46.0(11) . . . . ?
C8 C1 C2 Dy1 -44.7(11) . . . . ?
C8 Dy1 C2 C1 18.2(5) . . . . ?
C7 Dy1 C2 C1 42.6(6) . . . . ?
C5 Dy1 C2 C1 105.2(6) . . . . ?
C4 Dy1 C2 C1 129.9(6) . . . . ?
C3 Dy1 C2 C1 147.9(9) . . . . ?
C6 Dy1 C2 C1 73.8(6) . . . . ?
C11 Dy1 C2 C1 -111.8(10) . . . . ?
C12 Dy1 C2 C1 -48.0(8) . . . . ?
C10 Dy1 C2 C1 -134.5(5) . . . . ?
C13 Dy1 C2 C1 -56.2(6) . . . . ?
C8 Dy1 C2 C3 -129.7(6) . . . . ?
C1 Dy1 C2 C3 -147.9(9) . . . . ?
C7 Dy1 C2 C3 -105.2(5) . . . . ?
C5 Dy1 C2 C3 -42.6(5) . . . . ?
C4 Dy1 C2 C3 -17.9(5) . . . . ?
C6 Dy1 C2 C3 -74.0(5) . . . . ?
C11 Dy1 C2 C3 100.3(10) . . . . ?
C12 Dy1 C2 C3 164.2(5) . . . . ?
C10 Dy1 C2 C3 77.6(6) . . . . ?
C13 Dy1 C2 C3 156.0(5) . . . . ?
C1 C2 C3 C4 -1.7(19) . . . . ?
Dy1 C2 C3 C4 44.3(10) . . . . ?
C1 C2 C3 Dy1 -46.0(11) . . . . ?
C8 Dy1 C3 C4 -106.1(5) . . . . ?
C1 Dy1 C3 C4 -130.5(6) . . . . ?
C7 Dy1 C3 C4 -74.8(5) . . . . ?
C2 Dy1 C3 C4 -149.2(8) . . . . ?
C5 Dy1 C3 C4 -19.1(5) . . . . ?
C6 Dy1 C3 C4 -43.6(5) . . . . ?
C11 Dy1 C3 C4 63.6(7) . . . . ?
C12 Dy1 C3 C4 132.8(16) . . . . ?
C10 Dy1 C3 C4 85.7(5) . . . . ?
C13 Dy1 C3 C4 171.6(5) . . . . ?
C8 Dy1 C3 C2 43.1(5) . . . . ?
C1 Dy1 C3 C2 18.7(5) . . . . ?
C7 Dy1 C3 C2 74.4(6) . . . . ?
C5 Dy1 C3 C2 130.2(6) . . . . ?
C4 Dy1 C3 C2 149.2(8) . . . . ?
C6 Dy1 C3 C2 105.6(5) . . . . ?
C11 Dy1 C3 C2 -147.1(5) . . . . ?
C12 Dy1 C3 C2 -77.9(18) . . . . ?
C10 Dy1 C3 C2 -125.1(5) . . . . ?
C13 Dy1 C3 C2 -39.2(7) . . . . ?
C2 C3 C4 C5 1.7(18) . . . . ?
Dy1 C3 C4 C5 45.9(9) . . . . ?
C2 C3 C4 Dy1 -44.2(10) . . . . ?
C8 Dy1 C4 C3 73.6(5) . . . . ?
C1 Dy1 C4 C3 42.5(5) . . . . ?
C7 Dy1 C4 C3 104.9(5) . . . . ?
C2 Dy1 C4 C3 18.2(5) . . . . ?
C5 Dy1 C4 C3 147.7(8) . . . . ?
C6 Dy1 C4 C3 129.3(6) . . . . ?
C11 Dy1 C4 C3 -142.5(5) . . . . ?
C12 Dy1 C4 C3 -164.5(6) . . . . ?
C10 Dy1 C4 C3 -110.0(5) . . . . ?
C13 Dy1 C4 C3 -61(3) . . . . ?
C8 Dy1 C4 C5 -74.1(5) . . . . ?
C1 Dy1 C4 C5 -105.2(5) . . . . ?
C7 Dy1 C4 C5 -42.7(5) . . . . ?
C2 Dy1 C4 C5 -129.5(6) . . . . ?
C3 Dy1 C4 C5 -147.7(8) . . . . ?
C6 Dy1 C4 C5 -18.4(5) . . . . ?
C11 Dy1 C4 C5 69.8(6) . . . . ?
C12 Dy1 C4 C5 47.8(8) . . . . ?
C10 Dy1 C4 C5 102.3(5) . . . . ?
C13 Dy1 C4 C5 152(3) . . . . ?
C3 C4 C5 C6 -0.6(18) . . . . ?
Dy1 C4 C5 C6 45.5(10) . . . . ?
C3 C4 C5 Dy1 -46.0(10) . . . . ?
C8 Dy1 C5 C6 -43.0(5) . . . . ?
C1 Dy1 C5 C6 -74.3(6) . . . . ?
C7 Dy1 C5 C6 -18.5(5) . . . . ?
C2 Dy1 C5 C6 -105.4(6) . . . . ?
C4 Dy1 C5 C6 -148.7(8) . . . . ?
C3 Dy1 C5 C6 -129.9(6) . . . . ?
C11 Dy1 C5 C6 85.9(5) . . . . ?
C12 Dy1 C5 C6 55.6(6) . . . . ?
C10 Dy1 C5 C6 118.8(5) . . . . ?
C13 Dy1 C5 C6 36.9(9) . . . . ?
C8 Dy1 C5 C4 105.7(5) . . . . ?
C1 Dy1 C5 C4 74.4(5) . . . . ?
C7 Dy1 C5 C4 130.2(6) . . . . ?
C2 Dy1 C5 C4 43.3(5) . . . . ?
C3 Dy1 C5 C4 18.8(5) . . . . ?
C6 Dy1 C5 C4 148.7(8) . . . . ?
C11 Dy1 C5 C4 -125.4(5) . . . . ?
C12 Dy1 C5 C4 -155.7(5) . . . . ?
C10 Dy1 C5 C4 -92.5(5) . . . . ?
C13 Dy1 C5 C4 -174.4(5) . . . . ?
C4 C5 C6 C7 -0.8(18) . . . . ?
Dy1 C5 C6 C7 44.6(10) . . . . ?
C4 C5 C6 Dy1 -45.4(10) . . . . ?
C8 Dy1 C6 C7 -18.6(5) . . . . ?
C1 Dy1 C6 C7 -43.1(5) . . . . ?
C2 Dy1 C6 C7 -74.1(5) . . . . ?
C5 Dy1 C6 C7 -148.5(8) . . . . ?
C4 Dy1 C6 C7 -130.0(6) . . . . ?
C3 Dy1 C6 C7 -105.6(5) . . . . ?
C11 Dy1 C6 C7 107.7(5) . . . . ?
C12 Dy1 C6 C7 75.0(5) . . . . ?
C10 Dy1 C6 C7 131.4(5) . . . . ?
C13 Dy1 C6 C7 51.1(6) . . . . ?
C8 Dy1 C6 C5 129.9(6) . . . . ?
C1 Dy1 C6 C5 105.3(6) . . . . ?
C7 Dy1 C6 C5 148.5(8) . . . . ?
C2 Dy1 C6 C5 74.3(6) . . . . ?
C4 Dy1 C6 C5 18.4(5) . . . . ?
C3 Dy1 C6 C5 42.9(5) . . . . ?
C11 Dy1 C6 C5 -103.9(5) . . . . ?
C12 Dy1 C6 C5 -136.5(5) . . . . ?
C10 Dy1 C6 C5 -80.1(6) . . . . ?
C13 Dy1 C6 C5 -160.4(5) . . . . ?
C5 C6 C7 C8 0.9(18) . . . . ?
Dy1 C6 C7 C8 45.4(10) . . . . ?
C5 C6 C7 Dy1 -44.6(10) . . . . ?
C1 Dy1 C7 C8 -18.7(5) . . . . ?
C2 Dy1 C7 C8 -42.8(5) . . . . ?
C5 Dy1 C7 C8 -129.8(6) . . . . ?
C4 Dy1 C7 C8 -105.4(5) . . . . ?
C3 Dy1 C7 C8 -74.3(5) . . . . ?
C6 Dy1 C7 C8 -148.4(8) . . . . ?
C11 Dy1 C7 C8 129.0(5) . . . . ?
C12 Dy1 C7 C8 101.3(5) . . . . ?
C10 Dy1 C7 C8 133.8(5) . . . . ?
C13 Dy1 C7 C8 73.2(5) . . . . ?
C8 Dy1 C7 C6 148.4(8) . . . . ?
C1 Dy1 C7 C6 129.7(6) . . . . ?
C2 Dy1 C7 C6 105.6(6) . . . . ?
C5 Dy1 C7 C6 18.5(5) . . . . ?
C4 Dy1 C7 C6 43.0(5) . . . . ?
C3 Dy1 C7 C6 74.0(6) . . . . ?
C11 Dy1 C7 C6 -82.6(5) . . . . ?
C12 Dy1 C7 C6 -110.3(5) . . . . ?
C10 Dy1 C7 C6 -77.8(6) . . . . ?
C13 Dy1 C7 C6 -138.4(5) . . . . ?
C2 C1 C8 C7 -1.1(19) . . . . ?
Dy1 C1 C8 C7 -45.9(10) . . . . ?
C2 C1 C8 Dy1 44.8(11) . . . . ?
C6 C7 C8 C1 0.2(18) . . . . ?
Dy1 C7 C8 C1 45.9(10) . . . . ?
C6 C7 C8 Dy1 -45.6(10) . . . . ?
C7 Dy1 C8 C1 -148.1(8) . . . . ?
C2 Dy1 C8 C1 -18.1(5) . . . . ?
C5 Dy1 C8 C1 -105.1(6) . . . . ?
C4 Dy1 C8 C1 -73.7(6) . . . . ?
C3 Dy1 C8 C1 -42.8(6) . . . . ?
C6 Dy1 C8 C1 -129.6(6) . . . . ?
C11 Dy1 C8 C1 144.5(5) . . . . ?
C12 Dy1 C8 C1 129.1(6) . . . . ?
C10 Dy1 C8 C1 113.8(7) . . . . ?
C13 Dy1 C8 C1 102.3(6) . . . . ?
C1 Dy1 C8 C7 148.1(8) . . . . ?
C2 Dy1 C8 C7 130.0(6) . . . . ?
C5 Dy1 C8 C7 43.0(5) . . . . ?
C4 Dy1 C8 C7 74.4(5) . . . . ?
C3 Dy1 C8 C7 105.3(5) . . . . ?
C6 Dy1 C8 C7 18.5(5) . . . . ?
C11 Dy1 C8 C7 -67.4(6) . . . . ?
C12 Dy1 C8 C7 -82.8(5) . . . . ?
C10 Dy1 C8 C7 -98.1(7) . . . . ?
C13 Dy1 C8 C7 -109.6(5) . . . . ?
N1 B1 C9 C10 175.4(8) . . . . ?
C13 B1 C9 C10 -9.3(11) . . . . ?
Dy1 B1 C9 C10 -63.1(7) . . . . ?
N1 B1 C9 Dy1 -121.4(8) . . . . ?
C13 B1 C9 Dy1 53.8(6) . . . . ?
C8 Dy1 C9 C10 139.1(5) . . . . ?
C1 Dy1 C9 C10 173.6(5) . . . . ?
C7 Dy1 C9 C10 87.5(8) . . . . ?
C2 Dy1 C9 C10 -153.4(5) . . . . ?
C5 Dy1 C9 C10 -51.6(6) . . . . ?
C4 Dy1 C9 C10 -86.0(5) . . . . ?
C3 Dy1 C9 C10 -119.0(5) . . . . ?
C6 Dy1 C9 C10 -0.5(9) . . . . ?
C11 Dy1 C9 C10 28.5(5) . . . . ?
C12 Dy1 C9 C10 64.1(5) . . . . ?
C13 Dy1 C9 C10 96.0(5) . . . . ?
C8 Dy1 C9 B1 12.2(7) . . . . ?
C1 Dy1 C9 B1 46.8(6) . . . . ?
C7 Dy1 C9 B1 -39.4(9) . . . . ?
C2 Dy1 C9 B1 79.8(5) . . . . ?
C5 Dy1 C9 B1 -178.5(5) . . . . ?
C4 Dy1 C9 B1 147.2(5) . . . . ?
C3 Dy1 C9 B1 114.1(5) . . . . ?
C6 Dy1 C9 B1 -127.4(7) . . . . ?
C11 Dy1 C9 B1 -98.4(5) . . . . ?
C12 Dy1 C9 B1 -62.8(5) . . . . ?
C10 Dy1 C9 B1 -126.8(7) . . . . ?
C13 Dy1 C9 B1 -30.8(5) . . . . ?
B1 C9 C10 C11 6.6(12) . . . . ?
Dy1 C9 C10 C11 -59.5(7) . . . . ?
B1 C9 C10 Dy1 66.1(7) . . . . ?
C8 Dy1 C10 C9 -79.9(8) . . . . ?
C1 Dy1 C10 C9 -10.7(8) . . . . ?
C7 Dy1 C10 C9 -139.6(5) . . . . ?
C2 Dy1 C10 C9 35.8(6) . . . . ?
C5 Dy1 C10 C9 143.8(5) . . . . ?
C4 Dy1 C10 C9 108.2(5) . . . . ?
C3 Dy1 C10 C9 73.1(5) . . . . ?
C6 Dy1 C10 C9 179.7(5) . . . . ?
C11 Dy1 C10 C9 -130.9(7) . . . . ?
C12 Dy1 C10 C9 -98.4(5) . . . . ?
C13 Dy1 C10 C9 -67.1(5) . . . . ?
C8 Dy1 C10 C11 50.9(8) . . . . ?
C1 Dy1 C10 C11 120.2(6) . . . . ?
C7 Dy1 C10 C11 -8.7(7) . . . . ?
C2 Dy1 C10 C11 166.7(5) . . . . ?
C5 Dy1 C10 C11 -85.3(5) . . . . ?
C4 Dy1 C10 C11 -121.0(5) . . . . ?
C3 Dy1 C10 C11 -156.0(5) . . . . ?
C6 Dy1 C10 C11 -49.4(6) . . . . ?
C12 Dy1 C10 C11 32.4(4) . . . . ?
C13 Dy1 C10 C11 63.7(5) . . . . ?
C9 C10 C11 C12 -2.7(11) . . . . ?
Dy1 C10 C11 C12 -64.0(6) . . . . ?
C9 C10 C11 Dy1 61.3(7) . . . . ?
C8 Dy1 C11 C10 -153.6(5) . . . . ?
C1 Dy1 C11 C10 -115.0(6) . . . . ?
C7 Dy1 C11 C10 174.3(5) . . . . ?
C2 Dy1 C11 C10 -33.2(12) . . . . ?
C5 Dy1 C11 C10 107.4(5) . . . . ?
C4 Dy1 C11 C10 75.0(5) . . . . ?
C3 Dy1 C11 C10 39.4(7) . . . . ?
C6 Dy1 C11 C10 141.0(5) . . . . ?
C12 Dy1 C11 C10 -123.6(7) . . . . ?
C13 Dy1 C11 C10 -98.2(5) . . . . ?
C8 Dy1 C11 C12 -29.9(6) . . . . ?
C1 Dy1 C11 C12 8.6(8) . . . . ?
C7 Dy1 C11 C12 -62.1(5) . . . . ?
C2 Dy1 C11 C12 90.5(10) . . . . ?
C5 Dy1 C11 C12 -128.9(5) . . . . ?
C4 Dy1 C11 C12 -161.4(5) . . . . ?
C3 Dy1 C11 C12 163.1(5) . . . . ?
C6 Dy1 C11 C12 -95.4(5) . . . . ?
C10 Dy1 C11 C12 123.6(7) . . . . ?
C13 Dy1 C11 C12 25.4(4) . . . . ?
C10 C11 C12 C13 2.9(12) . . . . ?
Dy1 C11 C12 C13 -62.0(8) . . . . ?
C10 C11 C12 Dy1 64.9(6) . . . . ?
C8 Dy1 C12 C13 -70.7(5) . . . . ?
C1 Dy1 C12 C13 -42.4(6) . . . . ?
C7 Dy1 C12 C13 -103.0(5) . . . . ?
C2 Dy1 C12 C13 -15.5(8) . . . . ?
C5 Dy1 C12 C13 -161.7(5) . . . . ?
C4 Dy1 C12 C13 168.6(6) . . . . ?
C3 Dy1 C12 C13 49.3(19) . . . . ?
C6 Dy1 C12 C13 -134.4(5) . . . . ?
C11 Dy1 C12 C13 132.7(7) . . . . ?
C10 Dy1 C12 C13 101.0(6) . . . . ?
C8 Dy1 C12 C11 156.6(5) . . . . ?
C1 Dy1 C12 C11 -175.1(5) . . . . ?
C7 Dy1 C12 C11 124.2(5) . . . . ?
C2 Dy1 C12 C11 -148.3(5) . . . . ?
C5 Dy1 C12 C11 65.5(6) . . . . ?
C4 Dy1 C12 C11 35.9(8) . . . . ?
C3 Dy1 C12 C11 -83.5(18) . . . . ?
C6 Dy1 C12 C11 92.9(5) . . . . ?
C10 Dy1 C12 C11 -31.8(4) . . . . ?
C13 Dy1 C12 C11 -132.7(7) . . . . ?
C11 C12 C13 B1 -6.8(13) . . . . ?
Dy1 C12 C13 B1 -67.0(7) . . . . ?
C11 C12 C13 Dy1 60.2(8) . . . . ?
N1 B1 C13 C12 -175.4(8) . . . . ?
C9 B1 C13 C12 9.4(11) . . . . ?
Dy1 B1 C13 C12 63.6(7) . . . . ?
N1 B1 C13 Dy1 121.0(8) . . . . ?
C9 B1 C13 Dy1 -54.2(6) . . . . ?
C8 Dy1 C13 C12 111.6(5) . . . . ?
C1 Dy1 C13 C12 143.4(5) . . . . ?
C7 Dy1 C13 C12 80.6(5) . . . . ?
C2 Dy1 C13 C12 169.9(5) . . . . ?
C5 Dy1 C13 C12 32.8(8) . . . . ?
C4 Dy1 C13 C12 -114(3) . . . . ?
C3 Dy1 C13 C12 -167.6(5) . . . . ?
C6 Dy1 C13 C12 55.5(6) . . . . ?
C11 Dy1 C13 C12 -28.2(5) . . . . ?
C10 Dy1 C13 C12 -62.7(5) . . . . ?
C8 Dy1 C13 B1 -121.5(5) . . . . ?
C1 Dy1 C13 B1 -89.7(5) . . . . ?
C7 Dy1 C13 B1 -152.5(5) . . . . ?
C2 Dy1 C13 B1 -63.2(5) . . . . ?
C5 Dy1 C13 B1 159.7(6) . . . . ?
C4 Dy1 C13 B1 13(3) . . . . ?
C3 Dy1 C13 B1 -40.8(7) . . . . ?
C6 Dy1 C13 B1 -177.6(5) . . . . ?
C11 Dy1 C13 B1 98.7(5) . . . . ?
C12 Dy1 C13 B1 126.9(7) . . . . ?
C10 Dy1 C13 B1 64.2(5) . . . . ?
B1 N1 C14 C15 94.0(12) . . . . ?
C16 N1 C14 C15 -91.2(12) . . . . ?
B1 N1 C16 C17 91.0(11) . . . . ?
C14 N1 C16 C17 -83.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.712
_refine_diff_density_min         -4.456
_refine_diff_density_rms         0.239
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm14019
_database_code_depnum_ccdc_archive 'CCDC 1416025'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 B N Y'
_chemical_formula_weight         341.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.957(6)
_cell_length_b                   8.521(3)
_cell_length_c                   11.457(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.196(6)
_cell_angle_gamma                90.00
_cell_volume                     1623.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2234
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4562
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15284
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         30.70
_reflns_number_total             4971
_reflns_number_gt                3191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4971
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.33418(2) 0.45730(4) 0.32079(3) 0.01922(12) Uani 1 1 d . . .
N1 N 0.1587(2) 0.6595(5) 0.4366(3) 0.0302(8) Uani 1 1 d . . .
B1 B 0.2435(3) 0.6608(5) 0.4406(4) 0.0211(9) Uani 1 1 d . . .
C1 C 0.3536(3) 0.4685(5) 0.1109(4) 0.0309(10) Uani 1 1 d . . .
H1 H 0.3688 0.5446 0.0588 0.037 Uiso 1 1 calc R . .
C2 C 0.2708(3) 0.4665(5) 0.1063(4) 0.0293(9) Uani 1 1 d . . .
H2 H 0.2434 0.5427 0.0528 0.035 Uiso 1 1 calc R . .
C3 C 0.2180(3) 0.3788(5) 0.1617(4) 0.0302(10) Uani 1 1 d . . .
H3 H 0.1633 0.4091 0.1373 0.036 Uiso 1 1 calc R . .
C4 C 0.2288(3) 0.2561(5) 0.2456(4) 0.0309(10) Uani 1 1 d . . .
H4 H 0.1794 0.2212 0.2639 0.037 Uiso 1 1 calc R . .
C5 C 0.2948(3) 0.1730(5) 0.3085(4) 0.0273(10) Uani 1 1 d . . .
H5 H 0.2795 0.0954 0.3594 0.033 Uiso 1 1 calc R . .
C6 C 0.3773(3) 0.1770(5) 0.3141(4) 0.0300(11) Uani 1 1 d . . .
H6 H 0.4048 0.1027 0.3692 0.036 Uiso 1 1 calc R . .
C7 C 0.4305(3) 0.2636(5) 0.2586(4) 0.0275(10) Uani 1 1 d . . .
H7 H 0.4851 0.2337 0.2837 0.033 Uiso 1 1 calc R . .
C8 C 0.4196(3) 0.3855(5) 0.1737(4) 0.0279(10) Uani 1 1 d . . .
H8 H 0.4689 0.4193 0.1545 0.033 Uiso 1 1 calc R . .
C9 C 0.3037(3) 0.5660(5) 0.5291(3) 0.0220(8) Uani 1 1 d . . .
H9 H 0.2848 0.4952 0.5816 0.026 Uiso 1 1 calc R . .
C10 C 0.3858(3) 0.5819(5) 0.5340(3) 0.0222(9) Uani 1 1 d . . .
H10 H 0.4219 0.5284 0.5949 0.027 Uiso 1 1 calc R . .
C11 C 0.4176(2) 0.6737(4) 0.4527(4) 0.0212(8) Uani 1 1 d . . .
H11 H 0.4740 0.6795 0.4572 0.025 Uiso 1 1 calc R . .
C12 C 0.3648(3) 0.7571(4) 0.3645(4) 0.0218(8) Uani 1 1 d . . .
H12 H 0.3871 0.8207 0.3110 0.026 Uiso 1 1 calc R . .
C13 C 0.2835(3) 0.7513(4) 0.3518(4) 0.0235(9) Uani 1 1 d . . .
H13 H 0.2509 0.8042 0.2869 0.028 Uiso 1 1 calc R . .
C14 C 0.1006(3) 0.7348(6) 0.3439(4) 0.0349(11) Uani 1 1 d . . .
H14A H 0.0516 0.6692 0.3262 0.042 Uiso 1 1 calc R . .
H14B H 0.1232 0.7408 0.2706 0.042 Uiso 1 1 calc R . .
C15 C 0.0776(4) 0.8979(7) 0.3765(6) 0.0644(18) Uani 1 1 d . . .
H15A H 0.0566 0.8936 0.4504 0.097 Uiso 1 1 calc R . .
H15B H 0.0363 0.9401 0.3124 0.097 Uiso 1 1 calc R . .
H15C H 0.1251 0.9660 0.3880 0.097 Uiso 1 1 calc R . .
C16 C 0.1232(3) 0.5676(7) 0.5215(4) 0.0397(12) Uani 1 1 d . . .
H16A H 0.0748 0.6226 0.5366 0.048 Uiso 1 1 calc R . .
H16B H 0.1622 0.5612 0.5978 0.048 Uiso 1 1 calc R . .
C17 C 0.1003(3) 0.4043(7) 0.4785(5) 0.0444(13) Uani 1 1 d . . .
H17A H 0.0658 0.4094 0.3993 0.067 Uiso 1 1 calc R . .
H17B H 0.0712 0.3528 0.5339 0.067 Uiso 1 1 calc R . .
H17C H 0.1490 0.3443 0.4741 0.067 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C2 2.485(4) . ?
Y1 C1 2.492(4) . ?
Y1 C8 2.502(4) . ?
Y1 C3 2.501(5) . ?
Y1 C6 2.503(4) . ?
Y1 C4 2.506(4) . ?
Y1 C5 2.510(4) . ?
Y1 C7 2.520(4) . ?
Y1 C11 2.618(4) . ?
Y1 C12 2.636(4) . ?
Y1 C10 2.652(4) . ?
Y1 C13 2.694(4) . ?
N1 B1 1.429(6) . ?
N1 C14 1.451(6) . ?
N1 C16 1.466(6) . ?
B1 C9 1.524(6) . ?
B1 C13 1.535(6) . ?
C1 C2 1.394(7) . ?
C1 C8 1.400(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.510(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.501(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Y1 C1 32.53(16) . . ?
C2 Y1 C8 62.43(16) . . ?
C1 Y1 C8 32.55(16) . . ?
C2 Y1 C3 32.83(15) . . ?
C1 Y1 C3 62.61(16) . . ?
C8 Y1 C3 85.48(15) . . ?
C2 Y1 C6 94.16(14) . . ?
C1 Y1 C6 85.00(14) . . ?
C8 Y1 C6 62.30(14) . . ?
C3 Y1 C6 85.20(15) . . ?
C2 Y1 C4 62.55(15) . . ?
C1 Y1 C4 85.03(15) . . ?
C8 Y1 C4 93.94(15) . . ?
C3 Y1 C4 32.67(15) . . ?
C6 Y1 C4 61.95(16) . . ?
C2 Y1 C5 85.16(14) . . ?
C1 Y1 C5 93.80(14) . . ?
C8 Y1 C5 84.76(14) . . ?
C3 Y1 C5 62.46(15) . . ?
C6 Y1 C5 32.17(15) . . ?
C4 Y1 C5 32.42(15) . . ?
C2 Y1 C7 85.44(15) . . ?
C1 Y1 C7 62.49(15) . . ?
C8 Y1 C7 32.63(14) . . ?
C3 Y1 C7 94.65(15) . . ?
C6 Y1 C7 32.56(14) . . ?
C4 Y1 C7 84.99(15) . . ?
C5 Y1 C7 62.08(15) . . ?
C2 Y1 C11 129.06(14) . . ?
C1 Y1 C11 111.87(14) . . ?
C8 Y1 C11 104.05(13) . . ?
C3 Y1 C11 150.42(14) . . ?
C6 Y1 C11 124.15(14) . . ?
C4 Y1 C11 161.75(13) . . ?
C5 Y1 C11 145.12(14) . . ?
C7 Y1 C11 108.51(14) . . ?
C2 Y1 C12 100.88(14) . . ?
C1 Y1 C12 95.06(13) . . ?
C8 Y1 C12 104.27(13) . . ?
C3 Y1 C12 119.73(14) . . ?
C6 Y1 C12 151.96(15) . . ?
C4 Y1 C12 146.07(15) . . ?
C5 Y1 C12 170.70(13) . . ?
C7 Y1 C12 125.03(14) . . ?
C11 Y1 C12 31.04(13) . . ?
C2 Y1 C10 154.24(13) . . ?
C1 Y1 C10 142.37(14) . . ?
C8 Y1 C10 125.98(14) . . ?
C3 Y1 C10 148.31(14) . . ?
C6 Y1 C10 111.34(13) . . ?
C4 Y1 C10 132.59(13) . . ?
C5 Y1 C10 118.35(13) . . ?
C7 Y1 C10 113.97(14) . . ?
C11 Y1 C10 30.83(12) . . ?
C12 Y1 C10 54.50(13) . . ?
C2 Y1 C13 90.78(13) . . ?
C1 Y1 C13 101.37(13) . . ?
C8 Y1 C13 123.88(13) . . ?
C3 Y1 C13 96.80(14) . . ?
C6 Y1 C13 173.56(13) . . ?
C4 Y1 C13 117.20(15) . . ?
C5 Y1 C13 144.76(15) . . ?
C7 Y1 C13 152.52(14) . . ?
C11 Y1 C13 54.50(13) . . ?
C12 Y1 C13 29.52(13) . . ?
C10 Y1 C13 64.09(13) . . ?
B1 N1 C14 123.8(4) . . ?
B1 N1 C16 121.5(4) . . ?
C14 N1 C16 114.5(4) . . ?
N1 B1 C9 123.8(4) . . ?
N1 B1 C13 123.6(4) . . ?
C9 B1 C13 112.5(4) . . ?
N1 B1 Y1 128.0(3) . . ?
C9 B1 Y1 69.1(2) . . ?
C13 B1 Y1 68.7(2) . . ?
C2 C1 C8 135.4(4) . . ?
C2 C1 Y1 73.5(2) . . ?
C8 C1 Y1 74.1(2) . . ?
C2 C1 H1 112.3 . . ?
C8 C1 H1 112.3 . . ?
Y1 C1 H1 137.3 . . ?
C1 C2 C3 135.5(4) . . ?
C1 C2 Y1 74.0(2) . . ?
C3 C2 Y1 74.2(3) . . ?
C1 C2 H2 112.2 . . ?
C3 C2 H2 112.2 . . ?
Y1 C2 H2 136.3 . . ?
C4 C3 C2 133.7(5) . . ?
C4 C3 Y1 73.8(3) . . ?
C2 C3 Y1 72.9(3) . . ?
C4 C3 H3 113.1 . . ?
C2 C3 H3 113.1 . . ?
Y1 C3 H3 136.7 . . ?
C5 C4 C3 135.4(4) . . ?
C5 C4 Y1 74.0(3) . . ?
C3 C4 Y1 73.5(3) . . ?
C5 C4 H4 112.3 . . ?
C3 C4 H4 112.3 . . ?
Y1 C4 H4 137.6 . . ?
C6 C5 C4 135.1(4) . . ?
C6 C5 Y1 73.7(2) . . ?
C4 C5 Y1 73.6(2) . . ?
C6 C5 H5 112.4 . . ?
C4 C5 H5 112.4 . . ?
Y1 C5 H5 137.6 . . ?
C5 C6 C7 136.0(4) . . ?
C5 C6 Y1 74.2(2) . . ?
C7 C6 Y1 74.4(2) . . ?
C5 C6 H6 112.0 . . ?
C7 C6 H6 112.0 . . ?
Y1 C6 H6 136.4 . . ?
C6 C7 C8 133.5(4) . . ?
C6 C7 Y1 73.1(2) . . ?
C8 C7 Y1 73.0(2) . . ?
C6 C7 H7 113.3 . . ?
C8 C7 H7 113.3 . . ?
Y1 C7 H7 137.6 . . ?
C1 C8 C7 135.3(4) . . ?
C1 C8 Y1 73.3(2) . . ?
C7 C8 Y1 74.4(2) . . ?
C1 C8 H8 112.3 . . ?
C7 C8 H8 112.3 . . ?
Y1 C8 H8 137.1 . . ?
C10 C9 B1 120.8(4) . . ?
C10 C9 Y1 72.9(2) . . ?
B1 C9 Y1 79.2(2) . . ?
C10 C9 H9 119.6 . . ?
B1 C9 H9 119.6 . . ?
Y1 C9 H9 119.2 . . ?
C9 C10 C11 122.6(4) . . ?
C9 C10 Y1 77.0(2) . . ?
C11 C10 Y1 73.3(2) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
Y1 C10 H10 122.3 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 Y1 75.9(2) . . ?
C12 C11 Y1 75.2(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
Y1 C11 H11 119.6 . . ?
C13 C12 C11 123.3(4) . . ?
C13 C12 Y1 77.6(2) . . ?
C11 C12 Y1 73.8(2) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
Y1 C12 H12 121.3 . . ?
C12 C13 B1 121.2(4) . . ?
C12 C13 Y1 72.8(2) . . ?
B1 C13 Y1 79.3(2) . . ?
C12 C13 H13 119.4 . . ?
B1 C13 H13 119.4 . . ?
Y1 C13 H13 119.4 . . ?
N1 C14 C15 113.4(4) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 113.0(4) . . ?
N1 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 B1 C9 -172.5(4) . . . . ?
C16 N1 B1 C9 1.6(6) . . . . ?
C14 N1 B1 C13 4.2(6) . . . . ?
C16 N1 B1 C13 178.3(4) . . . . ?
C14 N1 B1 Y1 -83.8(5) . . . . ?
C16 N1 B1 Y1 90.3(5) . . . . ?
C2 Y1 B1 N1 53.7(4) . . . . ?
C1 Y1 B1 N1 81.0(4) . . . . ?
C8 Y1 B1 N1 112.9(4) . . . . ?
C3 Y1 B1 N1 22.3(4) . . . . ?
C6 Y1 B1 N1 -66.6(5) . . . . ?
C4 Y1 B1 N1 -10.4(4) . . . . ?
C5 Y1 B1 N1 -39.4(4) . . . . ?
C7 Y1 B1 N1 -121.7(6) . . . . ?
C11 Y1 B1 N1 179.5(4) . . . . ?
C12 Y1 B1 N1 145.3(4) . . . . ?
C10 Y1 B1 N1 -146.5(4) . . . . ?
C13 Y1 B1 N1 116.7(5) . . . . ?
C2 Y1 B1 C9 170.9(2) . . . . ?
C1 Y1 B1 C9 -161.8(2) . . . . ?
C8 Y1 B1 C9 -129.9(4) . . . . ?
C3 Y1 B1 C9 139.5(2) . . . . ?
C6 Y1 B1 C9 50.6(3) . . . . ?
C4 Y1 B1 C9 106.8(2) . . . . ?
C5 Y1 B1 C9 77.8(3) . . . . ?
C7 Y1 B1 C9 -4.4(8) . . . . ?
C11 Y1 B1 C9 -63.3(2) . . . . ?
C12 Y1 B1 C9 -97.5(3) . . . . ?
C10 Y1 B1 C9 -29.3(2) . . . . ?
C13 Y1 B1 C9 -126.1(4) . . . . ?
C2 Y1 B1 C13 -63.1(3) . . . . ?
C1 Y1 B1 C13 -35.8(3) . . . . ?
C8 Y1 B1 C13 -3.8(5) . . . . ?
C3 Y1 B1 C13 -94.5(3) . . . . ?
C6 Y1 B1 C13 176.7(2) . . . . ?
C4 Y1 B1 C13 -127.1(2) . . . . ?
C5 Y1 B1 C13 -156.1(2) . . . . ?
C7 Y1 B1 C13 121.6(6) . . . . ?
C11 Y1 B1 C13 62.8(2) . . . . ?
C12 Y1 B1 C13 28.6(2) . . . . ?
C10 Y1 B1 C13 96.8(3) . . . . ?
C8 Y1 C1 C2 148.9(4) . . . . ?
C3 Y1 C1 C2 18.6(2) . . . . ?
C6 Y1 C1 C2 105.8(3) . . . . ?
C4 Y1 C1 C2 43.6(3) . . . . ?
C5 Y1 C1 C2 74.8(3) . . . . ?
C7 Y1 C1 C2 130.5(3) . . . . ?
C11 Y1 C1 C2 -129.3(2) . . . . ?
C12 Y1 C1 C2 -102.3(3) . . . . ?
C10 Y1 C1 C2 -135.2(3) . . . . ?
C13 Y1 C1 C2 -73.2(3) . . . . ?
C2 Y1 C1 C8 -148.9(4) . . . . ?
C3 Y1 C1 C8 -130.3(3) . . . . ?
C6 Y1 C1 C8 -43.1(3) . . . . ?
C4 Y1 C1 C8 -105.3(3) . . . . ?
C5 Y1 C1 C8 -74.1(3) . . . . ?
C7 Y1 C1 C8 -18.4(2) . . . . ?
C11 Y1 C1 C8 81.8(3) . . . . ?
C12 Y1 C1 C8 108.7(3) . . . . ?
C10 Y1 C1 C8 75.9(3) . . . . ?
C13 Y1 C1 C8 137.9(3) . . . . ?
C8 C1 C2 C3 -0.9(9) . . . . ?
Y1 C1 C2 C3 -45.9(5) . . . . ?
C8 C1 C2 Y1 45.0(5) . . . . ?
C8 Y1 C2 C1 -18.3(2) . . . . ?
C3 Y1 C2 C1 -148.4(4) . . . . ?
C6 Y1 C2 C1 -74.0(3) . . . . ?
C4 Y1 C2 C1 -129.3(3) . . . . ?
C5 Y1 C2 C1 -104.9(3) . . . . ?
C7 Y1 C2 C1 -42.6(3) . . . . ?
C11 Y1 C2 C1 67.7(3) . . . . ?
C12 Y1 C2 C1 82.3(3) . . . . ?
C10 Y1 C2 C1 98.0(4) . . . . ?
C13 Y1 C2 C1 110.2(3) . . . . ?
C1 Y1 C2 C3 148.4(4) . . . . ?
C8 Y1 C2 C3 130.2(3) . . . . ?
C6 Y1 C2 C3 74.5(3) . . . . ?
C4 Y1 C2 C3 19.2(3) . . . . ?
C5 Y1 C2 C3 43.6(3) . . . . ?
C7 Y1 C2 C3 105.9(3) . . . . ?
C11 Y1 C2 C3 -143.9(2) . . . . ?
C12 Y1 C2 C3 -129.3(3) . . . . ?
C10 Y1 C2 C3 -113.5(4) . . . . ?
C13 Y1 C2 C3 -101.4(3) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
Y1 C2 C3 C4 -45.9(5) . . . . ?
C1 C2 C3 Y1 45.9(5) . . . . ?
C2 Y1 C3 C4 147.3(4) . . . . ?
C1 Y1 C3 C4 128.9(3) . . . . ?
C8 Y1 C3 C4 104.5(3) . . . . ?
C6 Y1 C3 C4 42.0(3) . . . . ?
C5 Y1 C3 C4 18.1(3) . . . . ?
C7 Y1 C3 C4 73.2(3) . . . . ?
C11 Y1 C3 C4 -144.7(3) . . . . ?
C12 Y1 C3 C4 -151.6(2) . . . . ?
C10 Y1 C3 C4 -82.0(4) . . . . ?
C13 Y1 C3 C4 -131.8(3) . . . . ?
C1 Y1 C3 C2 -18.5(2) . . . . ?
C8 Y1 C3 C2 -42.8(3) . . . . ?
C6 Y1 C3 C2 -105.3(3) . . . . ?
C4 Y1 C3 C2 -147.3(4) . . . . ?
C5 Y1 C3 C2 -129.2(3) . . . . ?
C7 Y1 C3 C2 -74.1(3) . . . . ?
C11 Y1 C3 C2 67.9(4) . . . . ?
C12 Y1 C3 C2 61.1(3) . . . . ?
C10 Y1 C3 C2 130.7(3) . . . . ?
C13 Y1 C3 C2 80.8(3) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
Y1 C3 C4 C5 -44.7(5) . . . . ?
C2 C3 C4 Y1 45.6(5) . . . . ?
C2 Y1 C4 C5 129.8(3) . . . . ?
C1 Y1 C4 C5 105.1(3) . . . . ?
C8 Y1 C4 C5 73.8(3) . . . . ?
C3 Y1 C4 C5 149.1(4) . . . . ?
C6 Y1 C4 C5 18.2(2) . . . . ?
C7 Y1 C4 C5 42.4(3) . . . . ?
C11 Y1 C4 C5 -96.4(5) . . . . ?
C12 Y1 C4 C5 -163.2(2) . . . . ?
C10 Y1 C4 C5 -75.9(3) . . . . ?
C13 Y1 C4 C5 -154.6(2) . . . . ?
C2 Y1 C4 C3 -19.3(2) . . . . ?
C1 Y1 C4 C3 -44.0(3) . . . . ?
C8 Y1 C4 C3 -75.3(3) . . . . ?
C6 Y1 C4 C3 -130.9(3) . . . . ?
C5 Y1 C4 C3 -149.1(4) . . . . ?
C7 Y1 C4 C3 -106.7(3) . . . . ?
C11 Y1 C4 C3 114.5(5) . . . . ?
C12 Y1 C4 C3 47.7(4) . . . . ?
C10 Y1 C4 C3 135.0(2) . . . . ?
C13 Y1 C4 C3 56.3(3) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
Y1 C4 C5 C6 -44.7(5) . . . . ?
C3 C4 C5 Y1 44.5(5) . . . . ?
C2 Y1 C5 C6 105.7(3) . . . . ?
C1 Y1 C5 C6 74.4(3) . . . . ?
C8 Y1 C5 C6 43.0(3) . . . . ?
C3 Y1 C5 C6 130.7(3) . . . . ?
C4 Y1 C5 C6 148.9(4) . . . . ?
C7 Y1 C5 C6 18.3(2) . . . . ?
C11 Y1 C5 C6 -64.1(3) . . . . ?
C12 Y1 C5 C6 -123.3(9) . . . . ?
C10 Y1 C5 C6 -85.3(3) . . . . ?
C13 Y1 C5 C6 -169.8(2) . . . . ?
C2 Y1 C5 C4 -43.1(3) . . . . ?
C1 Y1 C5 C4 -74.5(3) . . . . ?
C8 Y1 C5 C4 -105.8(3) . . . . ?
C3 Y1 C5 C4 -18.2(2) . . . . ?
C6 Y1 C5 C4 -148.9(4) . . . . ?
C7 Y1 C5 C4 -130.5(3) . . . . ?
C11 Y1 C5 C4 147.0(3) . . . . ?
C12 Y1 C5 C4 87.8(9) . . . . ?
C10 Y1 C5 C4 125.8(2) . . . . ?
C13 Y1 C5 C4 41.3(4) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
Y1 C5 C6 C7 -45.8(5) . . . . ?
C4 C5 C6 Y1 44.7(5) . . . . ?
C2 Y1 C6 C5 -74.1(3) . . . . ?
C1 Y1 C6 C5 -105.3(3) . . . . ?
C8 Y1 C6 C5 -129.9(3) . . . . ?
C3 Y1 C6 C5 -42.4(3) . . . . ?
C4 Y1 C6 C5 -18.3(2) . . . . ?
C7 Y1 C6 C5 -148.9(4) . . . . ?
C11 Y1 C6 C5 141.6(2) . . . . ?
C12 Y1 C6 C5 163.3(3) . . . . ?
C10 Y1 C6 C5 109.7(3) . . . . ?
C13 Y1 C6 C5 65.9(14) . . . . ?
C2 Y1 C6 C7 74.8(3) . . . . ?
C1 Y1 C6 C7 43.6(3) . . . . ?
C8 Y1 C6 C7 19.0(3) . . . . ?
C3 Y1 C6 C7 106.4(3) . . . . ?
C4 Y1 C6 C7 130.6(3) . . . . ?
C5 Y1 C6 C7 148.9(4) . . . . ?
C11 Y1 C6 C7 -69.5(3) . . . . ?
C12 Y1 C6 C7 -47.8(4) . . . . ?
C10 Y1 C6 C7 -101.5(3) . . . . ?
C13 Y1 C6 C7 -145.2(12) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
Y1 C6 C7 C8 -44.9(5) . . . . ?
C5 C6 C7 Y1 45.7(5) . . . . ?
C2 Y1 C7 C6 -105.1(3) . . . . ?
C1 Y1 C7 C6 -129.3(3) . . . . ?
C8 Y1 C7 C6 -147.6(4) . . . . ?
C3 Y1 C7 C6 -73.5(3) . . . . ?
C4 Y1 C7 C6 -42.3(3) . . . . ?
C5 Y1 C7 C6 -18.1(2) . . . . ?
C11 Y1 C7 C6 125.1(3) . . . . ?
C12 Y1 C7 C6 154.8(2) . . . . ?
C10 Y1 C7 C6 92.5(3) . . . . ?
C13 Y1 C7 C6 172.0(3) . . . . ?
C2 Y1 C7 C8 42.6(3) . . . . ?
C1 Y1 C7 C8 18.4(3) . . . . ?
C3 Y1 C7 C8 74.1(3) . . . . ?
C6 Y1 C7 C8 147.6(4) . . . . ?
C4 Y1 C7 C8 105.3(3) . . . . ?
C5 Y1 C7 C8 129.5(3) . . . . ?
C11 Y1 C7 C8 -87.2(3) . . . . ?
C12 Y1 C7 C8 -57.5(3) . . . . ?
C10 Y1 C7 C8 -119.9(3) . . . . ?
C13 Y1 C7 C8 -40.3(4) . . . . ?
C2 C1 C8 C7 0.5(9) . . . . ?
Y1 C1 C8 C7 45.3(5) . . . . ?
C2 C1 C8 Y1 -44.8(5) . . . . ?
C6 C7 C8 C1 -0.1(8) . . . . ?
Y1 C7 C8 C1 -45.0(5) . . . . ?
C6 C7 C8 Y1 44.9(5) . . . . ?
C2 Y1 C8 C1 18.3(2) . . . . ?
C3 Y1 C8 C1 42.8(3) . . . . ?
C6 Y1 C8 C1 129.7(3) . . . . ?
C4 Y1 C8 C1 74.4(3) . . . . ?
C5 Y1 C8 C1 105.5(3) . . . . ?
C7 Y1 C8 C1 148.7(4) . . . . ?
C11 Y1 C8 C1 -108.8(3) . . . . ?
C12 Y1 C8 C1 -76.7(3) . . . . ?
C10 Y1 C8 C1 -133.0(3) . . . . ?
C13 Y1 C8 C1 -52.4(3) . . . . ?
C2 Y1 C8 C7 -130.5(3) . . . . ?
C1 Y1 C8 C7 -148.7(4) . . . . ?
C3 Y1 C8 C7 -105.9(3) . . . . ?
C6 Y1 C8 C7 -19.0(3) . . . . ?
C4 Y1 C8 C7 -74.4(3) . . . . ?
C5 Y1 C8 C7 -43.2(3) . . . . ?
C11 Y1 C8 C7 102.5(3) . . . . ?
C12 Y1 C8 C7 134.5(3) . . . . ?
C10 Y1 C8 C7 78.3(3) . . . . ?
C13 Y1 C8 C7 158.9(2) . . . . ?
N1 B1 C9 C10 -175.1(4) . . . . ?
C13 B1 C9 C10 7.9(5) . . . . ?
Y1 B1 C9 C10 62.5(3) . . . . ?
N1 B1 C9 Y1 122.4(4) . . . . ?
C13 B1 C9 Y1 -54.6(3) . . . . ?
C2 Y1 C9 C10 -140.2(2) . . . . ?
C1 Y1 C9 C10 -88.0(4) . . . . ?
C8 Y1 C9 C10 2.4(5) . . . . ?
C3 Y1 C9 C10 -174.5(2) . . . . ?
C6 Y1 C9 C10 85.5(3) . . . . ?
C4 Y1 C9 C10 152.2(2) . . . . ?
C5 Y1 C9 C10 118.3(2) . . . . ?
C7 Y1 C9 C10 51.5(3) . . . . ?
C11 Y1 C9 C10 -28.6(2) . . . . ?
C12 Y1 C9 C10 -63.1(2) . . . . ?
C13 Y1 C9 C10 -96.1(3) . . . . ?
C2 Y1 C9 B1 -13.1(3) . . . . ?
C1 Y1 C9 B1 39.2(5) . . . . ?
C8 Y1 C9 B1 129.5(3) . . . . ?
C3 Y1 C9 B1 -47.4(3) . . . . ?
C6 Y1 C9 B1 -147.4(2) . . . . ?
C4 Y1 C9 B1 -80.7(3) . . . . ?
C5 Y1 C9 B1 -114.6(3) . . . . ?
C7 Y1 C9 B1 178.6(2) . . . . ?
C11 Y1 C9 B1 98.6(3) . . . . ?
C12 Y1 C9 B1 64.0(2) . . . . ?
C10 Y1 C9 B1 127.1(4) . . . . ?
C13 Y1 C9 B1 31.1(2) . . . . ?
B1 C9 C10 C11 -5.6(6) . . . . ?
Y1 C9 C10 C11 60.1(3) . . . . ?
B1 C9 C10 Y1 -65.7(3) . . . . ?
C2 Y1 C10 C9 80.3(4) . . . . ?
C1 Y1 C10 C9 141.0(3) . . . . ?
C8 Y1 C10 C9 -178.8(2) . . . . ?
C3 Y1 C10 C9 9.2(4) . . . . ?
C6 Y1 C10 C9 -108.3(2) . . . . ?
C4 Y1 C10 C9 -37.3(3) . . . . ?
C5 Y1 C10 C9 -73.5(3) . . . . ?
C7 Y1 C10 C9 -143.5(2) . . . . ?
C11 Y1 C10 C9 130.3(4) . . . . ?
C12 Y1 C10 C9 99.5(3) . . . . ?
C13 Y1 C10 C9 66.8(2) . . . . ?
C2 Y1 C10 C11 -50.0(4) . . . . ?
C1 Y1 C10 C11 10.7(4) . . . . ?
C8 Y1 C10 C11 50.9(3) . . . . ?
C3 Y1 C10 C11 -121.1(3) . . . . ?
C6 Y1 C10 C11 121.4(3) . . . . ?
C4 Y1 C10 C11 -167.6(2) . . . . ?
C5 Y1 C10 C11 156.2(2) . . . . ?
C7 Y1 C10 C11 86.2(3) . . . . ?
C12 Y1 C10 C11 -30.9(2) . . . . ?
C13 Y1 C10 C11 -63.5(2) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
Y1 C10 C11 C12 63.7(3) . . . . ?
C9 C10 C11 Y1 -61.9(3) . . . . ?
C2 Y1 C11 C10 154.6(2) . . . . ?
C1 Y1 C11 C10 -173.0(2) . . . . ?
C8 Y1 C11 C10 -139.7(2) . . . . ?
C3 Y1 C11 C10 114.3(3) . . . . ?
C6 Y1 C11 C10 -73.8(3) . . . . ?
C4 Y1 C11 C10 30.2(6) . . . . ?
C5 Y1 C11 C10 -38.5(4) . . . . ?
C7 Y1 C11 C10 -106.0(2) . . . . ?
C12 Y1 C11 C10 125.9(4) . . . . ?
C13 Y1 C11 C10 98.5(3) . . . . ?
C2 Y1 C11 C12 28.7(3) . . . . ?
C1 Y1 C11 C12 61.1(3) . . . . ?
C8 Y1 C11 C12 94.4(2) . . . . ?
C3 Y1 C11 C12 -11.6(4) . . . . ?
C6 Y1 C11 C12 160.3(2) . . . . ?
C4 Y1 C11 C12 -95.7(5) . . . . ?
C5 Y1 C11 C12 -164.4(3) . . . . ?
C7 Y1 C11 C12 128.1(2) . . . . ?
C10 Y1 C11 C12 -125.9(4) . . . . ?
C13 Y1 C11 C12 -27.4(2) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
Y1 C11 C12 C13 62.8(3) . . . . ?
C10 C11 C12 Y1 -64.1(3) . . . . ?
C2 Y1 C12 C13 71.9(3) . . . . ?
C1 Y1 C12 C13 104.2(3) . . . . ?
C8 Y1 C12 C13 135.9(2) . . . . ?
C3 Y1 C12 C13 43.0(3) . . . . ?
C6 Y1 C12 C13 -166.9(3) . . . . ?
C4 Y1 C12 C13 15.6(4) . . . . ?
C5 Y1 C12 C13 -58.1(10) . . . . ?
C7 Y1 C12 C13 163.9(2) . . . . ?
C11 Y1 C12 C13 -130.5(3) . . . . ?
C10 Y1 C12 C13 -99.8(3) . . . . ?
C2 Y1 C12 C11 -157.7(2) . . . . ?
C1 Y1 C12 C11 -125.3(2) . . . . ?
C8 Y1 C12 C11 -93.6(2) . . . . ?
C3 Y1 C12 C11 173.4(2) . . . . ?
C6 Y1 C12 C11 -36.5(4) . . . . ?
C4 Y1 C12 C11 146.1(3) . . . . ?
C5 Y1 C12 C11 72.3(9) . . . . ?
C7 Y1 C12 C11 -65.6(3) . . . . ?
C10 Y1 C12 C11 30.7(2) . . . . ?
C13 Y1 C12 C11 130.5(3) . . . . ?
C11 C12 C13 B1 4.5(6) . . . . ?
Y1 C12 C13 B1 65.5(3) . . . . ?
C11 C12 C13 Y1 -60.9(3) . . . . ?
N1 B1 C13 C12 175.5(4) . . . . ?
C9 B1 C13 C12 -7.4(5) . . . . ?
Y1 B1 C13 C12 -62.2(3) . . . . ?
N1 B1 C13 Y1 -122.2(4) . . . . ?
C9 B1 C13 Y1 54.8(3) . . . . ?
C2 Y1 C13 C12 -111.0(3) . . . . ?
C1 Y1 C13 C12 -80.1(3) . . . . ?
C8 Y1 C13 C12 -54.3(3) . . . . ?
C3 Y1 C13 C12 -143.4(2) . . . . ?
C6 Y1 C13 C12 108.9(13) . . . . ?
C4 Y1 C13 C12 -170.3(2) . . . . ?
C5 Y1 C13 C12 166.2(2) . . . . ?
C7 Y1 C13 C12 -29.4(4) . . . . ?
C11 Y1 C13 C12 28.8(2) . . . . ?
C10 Y1 C13 C12 63.1(2) . . . . ?
C2 Y1 C13 B1 121.4(3) . . . . ?
C1 Y1 C13 B1 152.4(2) . . . . ?
C8 Y1 C13 B1 178.1(2) . . . . ?
C3 Y1 C13 B1 89.0(3) . . . . ?
C6 Y1 C13 B1 -18.7(14) . . . . ?
C4 Y1 C13 B1 62.1(3) . . . . ?
C5 Y1 C13 B1 38.7(4) . . . . ?
C7 Y1 C13 B1 -157.0(3) . . . . ?
C11 Y1 C13 B1 -98.8(3) . . . . ?
C12 Y1 C13 B1 -127.6(4) . . . . ?
C10 Y1 C13 B1 -64.5(2) . . . . ?
B1 N1 C14 C15 -95.3(6) . . . . ?
C16 N1 C14 C15 90.3(6) . . . . ?
B1 N1 C16 C17 -90.6(5) . . . . ?
C14 N1 C16 C17 84.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        30.70
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.132
